2-Propenoic acid, 2-methyl-, 2-oxiranylmethyl ester, polymer with butyl 2-propenoate

CAS 26660-36-6  ·  C14H22O5  ·  MW 270.32 g/mol

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3D-model 2-Propenoic acid, 2-methyl-, 2-oxiranylmethyl ester, polymer with butyl 2-propenoate, CAS 26660-36-6, molecuulformule C14H22O5, molaire massa 270.32 g/mol

Modelweergaven

  • 2-Propenoic acid, 2-methyl-, 2-oxiranylmethyl ester, polymer with butyl 2-propenoate (CAS 26660-36-6) – 3D-bal-en-stokmodel, MolGod Viewer
    3D-bal-en-stokmodel
  • 2-Propenoic acid, 2-methyl-, 2-oxiranylmethyl ester, polymer with butyl 2-propenoate (CAS 26660-36-6) – 3D-skeletmodel, MolGod Viewer
    3D-skeletmodel
  • 2-Propenoic acid, 2-methyl-, 2-oxiranylmethyl ester, polymer with butyl 2-propenoate (CAS 26660-36-6) – 3D-ruimtevullend model, MolGod Viewer
    3D-ruimtevullend model
  • 2-Propenoic acid, 2-methyl-, 2-oxiranylmethyl ester, polymer with butyl 2-propenoate (CAS 26660-36-6) – 2D-structuur, MolGod Viewer
    2D-structuur

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Over 2-Propenoic acid, 2-methyl-, 2-oxiranylmethyl ester, polymer with butyl 2-propenoate

2-Propenoic acid, 2-methyl-, 2-oxiranylmethyl ester, polymer with butyl 2-propenoate is een chemische verbinding, geregistreerd onder nummer CAS 26660-36-6, met de brutoformule C14H22O5, en een molaire massa van 270.32 g/mol.

Het molecuul bevat 41 atomen verbonden door 40 chemische bindingen. De volledige systematische IUPAC-naam van deze verbinding is butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate. Het interactieve 3D-model hierboven toont de ruimtelijke rangschikking van de atomen — u kunt het met de muis draaien, met het scrollwiel inzoomen en schakelen tussen de weergavemodi skelet / Ball & Stick / Space Fill.

Wat de fysisch-chemische eigenschappen betreft, polair oppervlak PSA = 65.1 Ų, 0 donoren en 5 waterstofbrugacceptoren. Deze parameters zijn cruciaal bij de beoordeling van de biobeschikbaarheid en de interactie met biomoleculen.

De chemische gegevens voor deze verbinding zijn afkomstig van PubChem (NIH NLM NCBI), een van de grootste chemische databanken ter wereld. Alle informatie wordt automatisch bijgewerkt en verrijkt met vertalingen van GHS-gevarenaanduidingen conform de CLP-verordening (EG 1272/2008). Het interactieve 3D-model en de beelden van de viewer zijn auteursrechtelijk beschermd (© MolGod.org) — gebruiksvoorwaarden: molgod.org/copyright/.

Fysisch-chemische eigenschappen
Molecular formulaC14H22O5
Molar mass270.32 g/mol
IUPACbutyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESCCCCOC(=O)C=C.CC(=C)C(=O)OCC1CO1
InChIKeyYEIJWBZJZKCVTA-UHFFFAOYSA-N
logP (XLogP3)—
PSA65.1 Ų
HBD / HBA0 / 5
PubChem CIDCID 21915774 ↗
Wetenschappelijke literatuur

Related literature

7 articles · 7 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Exporteren:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Gegevensbronnen
Gerelateerde moleculen
📜 Licentie en herkomstPREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

1 stereo element(s) undefined in the source record (1 stereocentre(s), 0 double-bond E/Z) were assigned arbitrarily; the model shows one stereoisomer only, which may not be the naturally occurring or commercial form.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/21915774
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
2-Propenoic acid, 2-methyl-, 2-oxiranylmethyl ester, polymer with butyl 2-propenoate (CAS 26660-36-6), C14H22O5 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewAfbeelding downloaden

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2-Propenoic acid, 2-methyl-, 2-oxiranylmethyl ester, polymer with butyl 2-propenoate (CAS 26660-36-6), C14H22O5 - 3D ball-and-stick molecular model, MolGod STL previewAfbeelding downloaden

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Model
2-Propenoic acid, 2-methyl-, 2-oxiranylmethyl ester, polymer with butyl 2-propenoate · 26660-36-6
InChIKey
YEIJWBZJZKCVTA-UHFFFAOYSA-N
Licentie
CC BY-SA 4.0 International (bronrechten onbepaald — nog niet verleend)
Naamsvermelding
MolGod Scientific — 2-Propenoic acid, 2-methyl-, 2-oxiranylmethyl ester, polymer with butyl 2-propenoate (CAS 26660-36-6)
Licentie- en herkomstrecord
2-Propenoic acid, 2-methyl-, 2-oxiranylmethyl ester, polymer with butyl 2-propenoate (CAS 26660-36-6) →
MolGod-molecuulrecord
2-Propenoic acid, 2-methyl-, 2-oxiranylmethyl ester, polymer with butyl 2-propenoate →
Brongegevens
PubChem CID 21915774 ↗
Modelinformatie
STL gegenereerd door MolGod · MolGod STL Exporter build 48804cd20b0d · gegenereerd op 2026-10-14
SHA-256 (STL)
e37e6e46cf975385bc89f907a8683ca891a5513119dbb8b715c6d4d1626563ce
MD5 (STL)
3ea3c072c32cc599ca5c59ad8d9d60cc
Model-identificatie
MG-STL-26660-36-6
Transformatie
MolGod Scientific bal-en-staafmodel
Wijzigingen
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
nog niet gepubliceerd

Deze licentie geldt voor de door MolGod gemaakte STL-mesh, niet automatisch voor bronmateriaal van derden.

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