[(1S)-2-oxocyclohexyl]methyl benzoate

C14H16O3 — CID 125470780

IUPAC[(1S)-2-oxocyclohexyl]methyl benzoate
SMILESO=C(OC[C@@H]1CCCCC1=O)c1ccccc1
InChIInChI=1S/C14H16O3/c15-13-9-5-4-8-12(13)10-17-14(16)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2/t12-/m0/s1
InChIKeyWBWDLBDROOETDD-LBPRGKRZSA-N
MW232.28 g/mol
LogP2.60
Rot. Bonds3

About [(1S)-2-oxocyclohexyl]methyl benzoate

[(1S)-2-oxocyclohexyl]methyl benzoate (PubChem CID 125470780) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl]methyl benzoate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl]methyl benzoate
PubChem CID125470780
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name[(1S)-2-oxocyclohexyl]methyl benzoate
SMILESO=C(OC[C@@H]1CCCCC1=O)c1ccccc1
InChIInChI=1S/C14H16O3/c15-13-9-5-4-8-12(13)10-17-14(16)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2/t12-/m0/s1
InChIKeyWBWDLBDROOETDD-LBPRGKRZSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S)-2-oxocyclohexyl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-oxocyclohexyl)oxolan-2-yl]methyl benzoate
CID 134931104
2-(3-oxo-3-phenylpropyl)cyclohexan-1-one
CID 2751330
(2R)-2-(3-oxo-3-phenylpropyl)cyclohexan-1-one
CID 712460
(2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321550
2-(3-oxo-3-phenylpropyl)cycloheptan-1-one
CID 10824211
(2-oxocycloheptyl) benzoate
CID 12723134
(3-oxocyclobutyl)methyl benzoate
CID 15531476
2-benzoylcyclotridecan-1-one
CID 101422484
4-[(2-oxocyclohexyl)methyl]benzamide
CID 18698705
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate
CID 6939222
[(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate
CID 10625077
(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate
CID 11207010

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl]methyl benzoate?
The IUPAC name of [(1S)-2-oxocyclohexyl]methyl benzoate (CID 125470780) is [(1S)-2-oxocyclohexyl]methyl benzoate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl]methyl benzoate?
The canonical SMILES for [(1S)-2-oxocyclohexyl]methyl benzoate is O=C(OC[C@@H]1CCCCC1=O)c1ccccc1.
What is the InChIKey of [(1S)-2-oxocyclohexyl]methyl benzoate?
The InChIKey is WBWDLBDROOETDD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16O3/c15-13-9-5-4-8-12(13)10-17-14(16)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2/t12-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl]methyl benzoate?
[(1S)-2-oxocyclohexyl]methyl benzoate has a molecular weight of 232.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl]methyl benzoate is sourced from PubChem (CID 125470780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).