5-O-butyl 1-O-(3-triethoxysilylpropyl) 4-ethyl-2,2-dimethylpentanedioate

CAS 56467-21-1  ·  C22H44O7Si  ·  MW 448.7 g/mol

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3D model 5-O-butyl 1-O-(3-triethoxysilylpropyl) 4-ethyl-2,2-dimethylpentanedioate, CAS 56467-21-1, molecular formula C22H44O7Si, molar mass 448.7 g/mol
About 5-O-butyl 1-O-(3-triethoxysilylpropyl) 4-ethyl-2,2-dimethylpentanedioate

5-O-butyl 1-O-(3-triethoxysilylpropyl) 4-ethyl-2,2-dimethylpentanedioate is a chemical compound registered under number CAS 56467-21-1, with the molecular formula C22H44O7Si, and a molar mass of 448.7 g/mol.

The molecule contains 74 atoms connected by 73 chemical bonds. The full systematic IUPAC name of this compound is 5-O-butyl 1-O-(3-triethoxysilylpropyl) 4-ethyl-2,2-dimethylpentanedioate. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, polar surface area PSA = 80.3 Ų, 0 donors and 7 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC22H44O7Si
Molar mass448.7 g/mol
IUPAC5-O-butyl 1-O-(3-triethoxysilylpropyl) 4-ethyl-2,2-dimethylpentanedioate
SMILESCCCCOC(=O)C(CC)CC(C)(C)C(=O)OCCC[Si](OCC)(OCC)OCC
InChIKeyWOEWHLCYFHNCCN-UHFFFAOYSA-N
logP (XLogP3)—
PSA80.3 Ų
HBD / HBA0 / 7
PubChem CIDCID 121235874 ↗
Scientific literature

Brak articles naukowych dla CAS 56467-21-1 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
56467-21-1
Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors

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.

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/121235874
  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)
5-O-butyl 1-O-(3-triethoxysilylpropyl) 4-ethyl-2,2-dimethylpentanedioate (CAS 56467-21-1), C22H44O7Si - 3D ball-and-stick molecular model, engraved element symbols (C H O Si), MolGod STL previewDownload image

MG-STL-56467-21-1-ENGRAVED · 847,136 △ · 40 MB · SHA-256 2a72d54eaa4be433

Download 3D model · ENGRAVED · C H O Si

5-O-butyl 1-O-(3-triethoxysilylpropyl) 4-ethyl-2,2-dimethylpentanedioate (CAS 56467-21-1), C22H44O7Si - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-56467-21-1-NORMAL · 30,880 △ · 1 MB · SHA-256 05e1e04d76a5a3ae

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Model
5-O-butyl 1-O-(3-triethoxysilylpropyl) 4-ethyl-2,2-dimethylpentanedioate · 56467-21-1
InChIKey
WOEWHLCYFHNCCN-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — 5-O-butyl 1-O-(3-triethoxysilylpropyl) 4-ethyl-2,2-dimethylpentanedioate (CAS 56467-21-1)
License & provenance record
5-O-butyl 1-O-(3-triethoxysilylpropyl) 4-ethyl-2,2-dimethylpentanedioate (CAS 56467-21-1) →
MolGod molecule record
5-O-butyl 1-O-(3-triethoxysilylpropyl) 4-ethyl-2,2-dimethylpentanedioate →
Source data
PubChem CID 121235874 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
05e1e04d76a5a3aeb4e152da10715688f88092d5c0e6812be2a60f2f995f2317
MD5 (STL)
c8f6a5a6467ec5a76fee5b20d7a176c0
Model identifier
MG-STL-56467-21-1
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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