diethyl 4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate

C16H28O4Si — CID 552669

IUPACdiethyl 4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC=C(C[Si](C)(C)C)CC1C(=O)OCC
InChIInChI=1S/C16H28O4Si/c1-6-19-15(17)13-9-8-12(11-21(3,4)5)10-14(13)16(18)20-7-2/h8,13-14H,6-7,9-11H2,1-5H3
InChIKeyLLFJSYDFQBJTJP-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.40
Rot. Bonds6

About diethyl 4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate

diethyl 4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 552669) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is diethyl 4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate
PubChem CID552669
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Namediethyl 4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC=C(C[Si](C)(C)C)CC1C(=O)OCC
InChIInChI=1S/C16H28O4Si/c1-6-19-15(17)13-9-8-12(11-21(3,4)5)10-14(13)16(18)20-7-2/h8,13-14H,6-7,9-11H2,1-5H3
InChIKeyLLFJSYDFQBJTJP-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of diethyl 4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate (CID 552669) is diethyl 4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate is CCOC(=O)C1CC=C(C[Si](C)(C)C)CC1C(=O)OCC.
What is the InChIKey of diethyl 4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is LLFJSYDFQBJTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-6-19-15(17)13-9-8-12(11-21(3,4)5)10-14(13)16(18)20-7-2/h8,13-14H,6-7,9-11H2,1-5H3.
What are the key properties of diethyl 4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate?
diethyl 4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 312.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 552669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).