ethyl (1R)-2-oxo-6-prop-1-en-2-yl-1-(3-trimethylsilylprop-2-ynyl)cyclohexane-1-carboxylate

C18H28O3Si — CID 155931124

IUPACethyl (1R)-2-oxo-6-prop-1-en-2-yl-1-(3-trimethylsilylprop-2-ynyl)cyclohexane-1-carboxylate
SMILESC=C(C)C1CCCC(=O)[C@]1(CC#C[Si](C)(C)C)C(=O)OCC
InChIInChI=1S/C18H28O3Si/c1-7-21-17(20)18(12-9-13-22(4,5)6)15(14(2)3)10-8-11-16(18)19/h15H,2,7-8,10-12H2,1,3-6H3/t15?,18-/m1/s1
InChIKeyAFBGNKDALHARGJ-KPMSDPLLSA-N
MW320.51 g/mol
LogP3.75
Rot. Bonds4

About ethyl (1R)-2-oxo-6-prop-1-en-2-yl-1-(3-trimethylsilylprop-2-ynyl)cyclohexane-1-carboxylate

ethyl (1R)-2-oxo-6-prop-1-en-2-yl-1-(3-trimethylsilylprop-2-ynyl)cyclohexane-1-carboxylate (PubChem CID 155931124) has the molecular formula C18H28O3Si and a molecular weight of 320.51 g/mol. Its IUPAC name is ethyl (1R)-2-oxo-6-prop-1-en-2-yl-1-(3-trimethylsilylprop-2-ynyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-2-oxo-6-prop-1-en-2-yl-1-(3-trimethylsilylprop-2-ynyl)cyclohexane-1-carboxylate
PubChem CID155931124
Molecular FormulaC18H28O3Si
Molecular Weight320.51 g/mol
Exact Mass320.18
IUPAC Nameethyl (1R)-2-oxo-6-prop-1-en-2-yl-1-(3-trimethylsilylprop-2-ynyl)cyclohexane-1-carboxylate
SMILESC=C(C)C1CCCC(=O)[C@]1(CC#C[Si](C)(C)C)C(=O)OCC
InChIInChI=1S/C18H28O3Si/c1-7-21-17(20)18(12-9-13-22(4,5)6)15(14(2)3)10-8-11-16(18)19/h15H,2,7-8,10-12H2,1,3-6H3/t15?,18-/m1/s1
InChIKeyAFBGNKDALHARGJ-KPMSDPLLSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 53.75
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,5S)-8-oxo-2-prop-1-en-2-yl-6-(trimethylsilylmethylidene)bicyclo[3.2.1]octane-1-carboxylate
CID 155931125
CID 178270435
CID 178270435
Ethyl 3-but-3-enyl-2-oxo-3-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate
CID 11067633
Ethyl 3-methylidene-1-(3-trimethylsilylprop-2-ynoyl)cyclohexane-1-carboxylate
CID 11551050
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
methyl (3aR,5E,7aR)-3-oxo-5-(trimethylsilylmethylidene)-1,2,4,6,7,7a-hexahydroindene-3a-carboxylate
CID 15371718
Ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate
CID 101426464
trans-ethyl (1R,6S)-1-methyl-2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate
CID 102318203
ethyl (4aR,6E,8aS)-4-oxo-6-(trimethylsilylmethylidene)-2,3,5,7,8,8a-hexahydro-1H-naphthalene-4a-carboxylate
CID 102318214
cis-ethyl (1R,2S)-2-methyl-6-oxo-2-prop-1-en-2-yl-1-(3-trimethylsilylprop-2-ynyl)cyclohexane-1-carboxylate
CID 177558089

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-2-oxo-6-prop-1-en-2-yl-1-(3-trimethylsilylprop-2-ynyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R)-2-oxo-6-prop-1-en-2-yl-1-(3-trimethylsilylprop-2-ynyl)cyclohexane-1-carboxylate (CID 155931124) is ethyl (1R)-2-oxo-6-prop-1-en-2-yl-1-(3-trimethylsilylprop-2-ynyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-2-oxo-6-prop-1-en-2-yl-1-(3-trimethylsilylprop-2-ynyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R)-2-oxo-6-prop-1-en-2-yl-1-(3-trimethylsilylprop-2-ynyl)cyclohexane-1-carboxylate is C=C(C)C1CCCC(=O)[C@]1(CC#C[Si](C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (1R)-2-oxo-6-prop-1-en-2-yl-1-(3-trimethylsilylprop-2-ynyl)cyclohexane-1-carboxylate?
The InChIKey is AFBGNKDALHARGJ-KPMSDPLLSA-N. The full InChI is InChI=1S/C18H28O3Si/c1-7-21-17(20)18(12-9-13-22(4,5)6)15(14(2)3)10-8-11-16(18)19/h15H,2,7-8,10-12H2,1,3-6H3/t15?,18-/m1/s1.
What are the key properties of ethyl (1R)-2-oxo-6-prop-1-en-2-yl-1-(3-trimethylsilylprop-2-ynyl)cyclohexane-1-carboxylate?
ethyl (1R)-2-oxo-6-prop-1-en-2-yl-1-(3-trimethylsilylprop-2-ynyl)cyclohexane-1-carboxylate has a molecular weight of 320.51 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-2-oxo-6-prop-1-en-2-yl-1-(3-trimethylsilylprop-2-ynyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 155931124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).