ethyl 3-methylidene-1-(3-trimethylsilylprop-2-ynoyl)cyclohexane-1-carboxylate

C16H24O3Si — CID 11551050

IUPACethyl 3-methylidene-1-(3-trimethylsilylprop-2-ynoyl)cyclohexane-1-carboxylate
SMILESC=C1CCCC(C(=O)C#C[Si](C)(C)C)(C(=O)OCC)C1
InChIInChI=1S/C16H24O3Si/c1-6-19-15(18)16(10-7-8-13(2)12-16)14(17)9-11-20(3,4)5/h2,6-8,10,12H2,1,3-5H3
InChIKeyVEQWFHOPSGIJAS-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.12
Rot. Bonds3

About ethyl 3-methylidene-1-(3-trimethylsilylprop-2-ynoyl)cyclohexane-1-carboxylate

ethyl 3-methylidene-1-(3-trimethylsilylprop-2-ynoyl)cyclohexane-1-carboxylate (PubChem CID 11551050) has the molecular formula C16H24O3Si and a molecular weight of 292.45 g/mol. Its IUPAC name is ethyl 3-methylidene-1-(3-trimethylsilylprop-2-ynoyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylidene-1-(3-trimethylsilylprop-2-ynoyl)cyclohexane-1-carboxylate
PubChem CID11551050
Molecular FormulaC16H24O3Si
Molecular Weight292.45 g/mol
Exact Mass292.15
IUPAC Nameethyl 3-methylidene-1-(3-trimethylsilylprop-2-ynoyl)cyclohexane-1-carboxylate
SMILESC=C1CCCC(C(=O)C#C[Si](C)(C)C)(C(=O)OCC)C1
InChIInChI=1S/C16H24O3Si/c1-6-19-15(18)16(10-7-8-13(2)12-16)14(17)9-11-20(3,4)5/h2,6-8,10,12H2,1,3-5H3
InChIKeyVEQWFHOPSGIJAS-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R)-2-oxo-6-prop-1-en-2-yl-1-(3-trimethylsilylprop-2-ynyl)cyclohexane-1-carboxylate
CID 155931124
CID 178270435
CID 178270435
Ethyl 3-but-3-enyl-2-oxo-3-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate
CID 11067633
Ethyl 1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-methylidenecyclohexane-1-carboxylate
CID 11552875
Ethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate
CID 11687199
Ethyl 1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylate
CID 13346574
Ethyl 1-(2-methylprop-2-enyl)-2-oxocyclohexane-1-carboxylate
CID 14508124
Ethyl 1-acetyl-2,6-dimethylidenecyclohexane-1-carboxylate
CID 101472921
butyl (5E)-4-methyl-2-oxo-5-(trimethylsilylmethylidene)cyclohexane-1-carboxylate
CID 101736725
ethyl (4aR,6E,8aS)-4-oxo-6-(trimethylsilylmethylidene)-2,3,5,7,8,8a-hexahydro-1H-naphthalene-4a-carboxylate
CID 102318214
Ethyl 1-(2-methylidenebutyl)-2-oxocyclohexane-1-carboxylate
CID 103574622
Ethyl 1-acetyl-2-methylidenecyclohexane-1-carboxylate
CID 121014278

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylidene-1-(3-trimethylsilylprop-2-ynoyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-methylidene-1-(3-trimethylsilylprop-2-ynoyl)cyclohexane-1-carboxylate (CID 11551050) is ethyl 3-methylidene-1-(3-trimethylsilylprop-2-ynoyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-methylidene-1-(3-trimethylsilylprop-2-ynoyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-methylidene-1-(3-trimethylsilylprop-2-ynoyl)cyclohexane-1-carboxylate is C=C1CCCC(C(=O)C#C[Si](C)(C)C)(C(=O)OCC)C1.
What is the InChIKey of ethyl 3-methylidene-1-(3-trimethylsilylprop-2-ynoyl)cyclohexane-1-carboxylate?
The InChIKey is VEQWFHOPSGIJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3Si/c1-6-19-15(18)16(10-7-8-13(2)12-16)14(17)9-11-20(3,4)5/h2,6-8,10,12H2,1,3-5H3.
What are the key properties of ethyl 3-methylidene-1-(3-trimethylsilylprop-2-ynoyl)cyclohexane-1-carboxylate?
ethyl 3-methylidene-1-(3-trimethylsilylprop-2-ynoyl)cyclohexane-1-carboxylate has a molecular weight of 292.45 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylidene-1-(3-trimethylsilylprop-2-ynoyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 11551050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).