methyl 3-[6-oxo-2-(2-trimethylsilylethoxymethyl)cyclohexen-1-yl]propanoate

C16H28O4Si — CID 73212218

IUPACmethyl 3-[6-oxo-2-(2-trimethylsilylethoxymethyl)cyclohexen-1-yl]propanoate
SMILESCOC(=O)CCC1=C(COCC[Si](C)(C)C)CCCC1=O
InChIInChI=1S/C16H28O4Si/c1-19-16(18)9-8-14-13(6-5-7-15(14)17)12-20-10-11-21(2,3)4/h5-12H2,1-4H3
InChIKeyYXGNLYAQEGDJGM-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.34
Rot. Bonds8

About methyl 3-[6-oxo-2-(2-trimethylsilylethoxymethyl)cyclohexen-1-yl]propanoate

methyl 3-[6-oxo-2-(2-trimethylsilylethoxymethyl)cyclohexen-1-yl]propanoate (PubChem CID 73212218) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is methyl 3-[6-oxo-2-(2-trimethylsilylethoxymethyl)cyclohexen-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-oxo-2-(2-trimethylsilylethoxymethyl)cyclohexen-1-yl]propanoate
PubChem CID73212218
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Namemethyl 3-[6-oxo-2-(2-trimethylsilylethoxymethyl)cyclohexen-1-yl]propanoate
SMILESCOC(=O)CCC1=C(COCC[Si](C)(C)C)CCCC1=O
InChIInChI=1S/C16H28O4Si/c1-19-16(18)9-8-14-13(6-5-7-15(14)17)12-20-10-11-21(2,3)4/h5-12H2,1-4H3
InChIKeyYXGNLYAQEGDJGM-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-oxo-2-(2-trimethylsilylethoxymethyl)cyclohexen-1-yl]propanoate?
The IUPAC name of methyl 3-[6-oxo-2-(2-trimethylsilylethoxymethyl)cyclohexen-1-yl]propanoate (CID 73212218) is methyl 3-[6-oxo-2-(2-trimethylsilylethoxymethyl)cyclohexen-1-yl]propanoate.
What is the SMILES notation for methyl 3-[6-oxo-2-(2-trimethylsilylethoxymethyl)cyclohexen-1-yl]propanoate?
The canonical SMILES for methyl 3-[6-oxo-2-(2-trimethylsilylethoxymethyl)cyclohexen-1-yl]propanoate is COC(=O)CCC1=C(COCC[Si](C)(C)C)CCCC1=O.
What is the InChIKey of methyl 3-[6-oxo-2-(2-trimethylsilylethoxymethyl)cyclohexen-1-yl]propanoate?
The InChIKey is YXGNLYAQEGDJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-19-16(18)9-8-14-13(6-5-7-15(14)17)12-20-10-11-21(2,3)4/h5-12H2,1-4H3.
What are the key properties of methyl 3-[6-oxo-2-(2-trimethylsilylethoxymethyl)cyclohexen-1-yl]propanoate?
methyl 3-[6-oxo-2-(2-trimethylsilylethoxymethyl)cyclohexen-1-yl]propanoate has a molecular weight of 312.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-oxo-2-(2-trimethylsilylethoxymethyl)cyclohexen-1-yl]propanoate is sourced from PubChem (CID 73212218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).