methyl 2-oxo-5-phenylcyclohexane-1-carboxylate

C14H16O3 — CID 77230423

IUPACmethyl 2-oxo-5-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)CCC1=O
InChIInChI=1S/C14H16O3/c1-17-14(16)12-9-11(7-8-13(12)15)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKeyQISHTJPQSJDTSQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.31
Rot. Bonds2

About methyl 2-oxo-5-phenylcyclohexane-1-carboxylate

methyl 2-oxo-5-phenylcyclohexane-1-carboxylate (PubChem CID 77230423) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 2-oxo-5-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-5-phenylcyclohexane-1-carboxylate
PubChem CID77230423
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl 2-oxo-5-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)CCC1=O
InChIInChI=1S/C14H16O3/c1-17-14(16)12-9-11(7-8-13(12)15)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKeyQISHTJPQSJDTSQ-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one
CID 62745199
2-(cyclopropanecarbonyl)-4-phenylcyclohexan-1-one
CID 63319560
trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one
CID 98107848
methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate
CID 71336959
ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate
CID 10198794
methyl 2-oxo-3-phenylcyclopentane-1-carboxylate
CID 22173712
[(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate
CID 57341028
methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate
CID 102111765
trans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate
CID 129386150
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl (1S,3R,3aS,6aR)-6-oxo-1-phenyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 11414259
methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate
CID 15806625

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-5-phenylcyclohexane-1-carboxylate?
The IUPAC name of methyl 2-oxo-5-phenylcyclohexane-1-carboxylate (CID 77230423) is methyl 2-oxo-5-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-oxo-5-phenylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-oxo-5-phenylcyclohexane-1-carboxylate is COC(=O)C1CC(c2ccccc2)CCC1=O.
What is the InChIKey of methyl 2-oxo-5-phenylcyclohexane-1-carboxylate?
The InChIKey is QISHTJPQSJDTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-17-14(16)12-9-11(7-8-13(12)15)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3.
What are the key properties of methyl 2-oxo-5-phenylcyclohexane-1-carboxylate?
methyl 2-oxo-5-phenylcyclohexane-1-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-5-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 77230423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).