diethyl 4-[[tert-butyl(dimethyl)silyl]methyl]-3-ethylcyclohexane-1,1-dicarboxylate

C21H40O4Si — CID 11361131

IUPACdiethyl 4-[[tert-butyl(dimethyl)silyl]methyl]-3-ethylcyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(C[Si](C)(C)C(C)(C)C)C(CC)C1
InChIInChI=1S/C21H40O4Si/c1-9-16-14-21(18(22)24-10-2,19(23)25-11-3)13-12-17(16)15-26(7,8)20(4,5)6/h16-17H,9-15H2,1-8H3
InChIKeyYMQSMXCURJSCFM-UHFFFAOYSA-N
MW384.63 g/mol
LogP5.43
Rot. Bonds7

About diethyl 4-[[tert-butyl(dimethyl)silyl]methyl]-3-ethylcyclohexane-1,1-dicarboxylate

diethyl 4-[[tert-butyl(dimethyl)silyl]methyl]-3-ethylcyclohexane-1,1-dicarboxylate (PubChem CID 11361131) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is diethyl 4-[[tert-butyl(dimethyl)silyl]methyl]-3-ethylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[[tert-butyl(dimethyl)silyl]methyl]-3-ethylcyclohexane-1,1-dicarboxylate
PubChem CID11361131
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Namediethyl 4-[[tert-butyl(dimethyl)silyl]methyl]-3-ethylcyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(C[Si](C)(C)C(C)(C)C)C(CC)C1
InChIInChI=1S/C21H40O4Si/c1-9-16-14-21(18(22)24-10-2,19(23)25-11-3)13-12-17(16)15-26(7,8)20(4,5)6/h16-17H,9-15H2,1-8H3
InChIKeyYMQSMXCURJSCFM-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze diethyl 4-[[tert-butyl(dimethyl)silyl]methyl]-3-ethylcyclohexane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[[tert-butyl(dimethyl)silyl]methyl]-3-ethylcyclohexane-1,1-dicarboxylate?
The IUPAC name of diethyl 4-[[tert-butyl(dimethyl)silyl]methyl]-3-ethylcyclohexane-1,1-dicarboxylate (CID 11361131) is diethyl 4-[[tert-butyl(dimethyl)silyl]methyl]-3-ethylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4-[[tert-butyl(dimethyl)silyl]methyl]-3-ethylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for diethyl 4-[[tert-butyl(dimethyl)silyl]methyl]-3-ethylcyclohexane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(C[Si](C)(C)C(C)(C)C)C(CC)C1.
What is the InChIKey of diethyl 4-[[tert-butyl(dimethyl)silyl]methyl]-3-ethylcyclohexane-1,1-dicarboxylate?
The InChIKey is YMQSMXCURJSCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-9-16-14-21(18(22)24-10-2,19(23)25-11-3)13-12-17(16)15-26(7,8)20(4,5)6/h16-17H,9-15H2,1-8H3.
What are the key properties of diethyl 4-[[tert-butyl(dimethyl)silyl]methyl]-3-ethylcyclohexane-1,1-dicarboxylate?
diethyl 4-[[tert-butyl(dimethyl)silyl]methyl]-3-ethylcyclohexane-1,1-dicarboxylate has a molecular weight of 384.63 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[[tert-butyl(dimethyl)silyl]methyl]-3-ethylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 11361131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).