ethyl 1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate

C14H20O3 — CID 14264688

IUPACethyl 1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C2=CCCCC2)CCCC1=O
InChIInChI=1S/C14H20O3/c1-2-17-13(16)14(10-6-9-12(14)15)11-7-4-3-5-8-11/h7H,2-6,8-10H2,1H3
InChIKeyAJPHQSFXBURKBV-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.79
Rot. Bonds3

About ethyl 1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate

ethyl 1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate (PubChem CID 14264688) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate
PubChem CID14264688
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl 1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C2=CCCCC2)CCCC1=O
InChIInChI=1S/C14H20O3/c1-2-17-13(16)14(10-6-9-12(14)15)11-7-4-3-5-8-11/h7H,2-6,8-10H2,1H3
InChIKeyAJPHQSFXBURKBV-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
Ethylhexyl linoleoyl stearate
CID 129628078
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175120
3-Cyclohexene-1-carboxylic acid, 1-methyl-3-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175121
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
Ethyl 1-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 13676928
methyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate
CID 10035532
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
Ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)acetate
CID 12426131
ethyl 1-[(E)-hept-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 14168350
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate (CID 14264688) is ethyl 1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(C2=CCCCC2)CCCC1=O.
What is the InChIKey of ethyl 1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is AJPHQSFXBURKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-17-13(16)14(10-6-9-12(14)15)11-7-4-3-5-8-11/h7H,2-6,8-10H2,1H3.
What are the key properties of ethyl 1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate?
ethyl 1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 14264688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).