2,4,7,9-Tetramethyl-5-decyne-4,7-diol ethoxylate

Name: 2,4,7,9-Tetramethyl-5-decyne-4,7-diol ethoxylate (CAS 9014-85-1) — set di dati chimici completo
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 9014-85-1 · C₁₆H₃₂O₄ · MW 288.42 g/mol

Informazioni su 2,4,7,9-Tetramethyl-5-decyne-4,7-diol ethoxylate

2,4,7,9-Tetramethyl-5-decyne-4,7-diol ethoxylate è un composto chimico registrato con il numero CAS 9014-85-1, con formula bruta C₁₆H₃₂O₄, e massa molare di 288.42 g/mol.

La molecola contiene 52 atomi collegati da 50 legami chimici. Il nome sistematico IUPAC completo di questo composto è ethane-1,2-diol;2,4,7,9-tetramethyldec-5-yne-4,7-diol. Il modello 3D interattivo qui sopra permette di visualizzare la disposizione spaziale degli atomi — puoi ruotarlo con il mouse, zoomare con la rotellina e passare tra le modalità di visualizzazione scheletro / Ball & Stick / Space Fill.

Dal punto di vista delle proprietà chimico-fisiche, superficie polare PSA = 80.9 Å², 4 donatori e 4 accettori di legami a idrogeno. Questi parametri sono fondamentali per valutare la biodisponibilità e l'interazione con le biomolecole.

I dati chimici di questo composto provengono da PubChem (NIH NLM NCBI), uno dei più grandi database chimici al mondo. Tutte le informazioni sono aggiornate automaticamente e arricchite con le traduzioni delle indicazioni di pericolo GHS conformi al Regolamento CLP (CE 1272/2008). Il modello 3D interattivo e le immagini del visualizzatore sono protetti dal diritto d’autore (© MolGod.org) — condizioni d’uso: molgod.org/copyright/.

Proprietà chimico-fisiche

Molecular formula	C₁₆H₃₂O₄
Molar mass	288.42 g/mol
IUPAC	ethane-1,2-diol;2,4,7,9-tetramethyldec-5-yne-4,7-diol
SMILES	`CC(C)CC(C)(C#CC(C)(CC(C)C)O)O.C(CO)O`
InChIKey	`SUHUKEQAOUOUJO-UHFFFAOYSA-N`
logP (XLogP3)	—
PSA	80.9 Å²
HBD / HBA	4 / 4
PubChem CID	CID 16213030 ↗

Letteratura scientifica

Brak articles naukowych dla CAS 9014-85-1 w PubMed / OpenAlex / Semantic Scholar.

Sinonimi

9014-85-1 · 2,4,7,9-Tetramethyl-5-decyne-4,7-diol ethoxylate · Ethane-1,2-diol;2,4,7,9-tetramethyldec-5-yne-4,7-diol · 2,4,7,9-Tetramethyl-5-decyne-4,7-diol Ethoxylated · SUHUKEQAOUOUJO-UHFFFAOYSA-N · EC 500-022-5 · SCHEMBL29379970 · 2,4,7,9-tetramethyl-5decyne-4,7-diol ethoxylate · 2,4,7,9-Tetramethyl-5-decyne-4,7-diol ethoxylate, average Mn 670 · Polyoxyethylene glycol ether with 1,4-diisobutyl-1,4-dimethylbutynediol (2:1)

Fonti dei dati

📊 PubChem CID 16213030 — NIH
🔬 NIST WebBook — spettroscopia
🌐 Wikidata
💊 ChEMBL — bioattività

Molecole correlate

Propene; propylene (CAS 115-07-1) CAS 115-07-1 · C3H6 Vanillin (CAS 121-33-5) CAS 121-33-5 · C8H8O3 Nicotine (ISO); 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine (CAS 54-11-5) CAS 54-11-5 · C10H14N2 4-nitroaniline (CAS 100-01-6) CAS 100-01-6 · C6H6N2O2 2,3-epoxypropyl methacrylate (CAS 106-91-2) CAS 106-91-2 · C7H10O3 N,N′-methylenedimorpholine (CAS 5625-90-1) CAS 5625-90-1 · C9H18N2O2

📜 Licenza e provenienzaPREDICTED 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.

2 stereo element(s) undefined in the source record (2 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

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
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
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
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
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
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
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/16213030
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)

ENGRAVEDNORMAL

2,4,7,9-Tetramethyl-5-decyne-4,7-diol ethoxylate (CAS 9014-85-1), C₁₆H₃₂O₄ - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL preview

MG-STL-9014-85-1-ENGRAVED · 583,558 △ · 28 MB · SHA-256 703bbcccb3185b67

Scarica il modello 3D · ENGRAVED · C H O

2,4,7,9-Tetramethyl-5-decyne-4,7-diol ethoxylate (CAS 9014-85-1), C₁₆H₃₂O₄ - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-9014-85-1-NORMAL · 21,632 △ · 1 MB · SHA-256 9cf6946ba0d33fd5

Scarica il modello 3D

Modello: 2,4,7,9-Tetramethyl-5-decyne-4,7-diol ethoxylate · 9014-85-1
InChIKey: SUHUKEQAOUOUJO-UHFFFAOYSA-N
Licenza: CC BY-SA 4.0 International (diritti sulla fonte indeterminati — non ancora concessa)
Attribuzione: MolGod Scientific — 2,4,7,9-Tetramethyl-5-decyne-4,7-diol ethoxylate (CAS 9014-85-1)
Scheda di licenza e provenienza: 2,4,7,9-Tetramethyl-5-decyne-4,7-diol ethoxylate (CAS 9014-85-1) →
Scheda molecolare MolGod: 2,4,7,9-Tetramethyl-5-decyne-4,7-diol ethoxylate →
Dati di origine: PubChem CID 16213030 ↗
Informazioni sul modello: STL generato da MolGod · MolGod STL Exporter build 48804cd20b0d · generato il 2026-10-14
SHA-256 (STL): 9cf6946ba0d33fd5d20999efce4d2c143dcca8572b4ab615589ab193572d0022
MD5 (STL): 5168e8c7dc7c8c02c6c02431df0f25e6
Identificativo del modello: MG-STL-9014-85-1
Trasformazione: Mesh a sfere e bastoncini MolGod Scientific
Modifiche: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: non ancora pubblicato

📄 Scarica il modello 3D (1 MB)📄 Scarica il modello 3D · ENGRAVED · C H O · (28 MB)

Questa licenza si applica alla mesh STL creata da MolGod, non automaticamente al materiale di origine di terzi.