benzyl 2-(4-oxocyclohexyl)acetate

C15H18O3 — CID 58069819

IUPACbenzyl 2-(4-oxocyclohexyl)acetate
SMILESO=C1CCC(CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H18O3/c16-14-8-6-12(7-9-14)10-15(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11H2
InChIKeyYAFVNPKAGRXHLC-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.88
Rot. Bonds4

About benzyl 2-(4-oxocyclohexyl)acetate

benzyl 2-(4-oxocyclohexyl)acetate (PubChem CID 58069819) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is benzyl 2-(4-oxocyclohexyl)acetate.

Molecular Properties

Compound Namebenzyl 2-(4-oxocyclohexyl)acetate
PubChem CID58069819
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namebenzyl 2-(4-oxocyclohexyl)acetate
SMILESO=C1CCC(CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H18O3/c16-14-8-6-12(7-9-14)10-15(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11H2
InChIKeyYAFVNPKAGRXHLC-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
benzyl 2-(2-oxocyclobutyl)acetate
CID 58062904
benzyl 2-[(3S)-3-amino-2-oxocyclopentyl]acetate;hydrochloride
CID 70023874
benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
CID 135265580
cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid
CID 158241245
benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid
CID 174482576
benzyl 2-(2-oxooxolan-3-yl)acetate
CID 91271905
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate
CID 146279077
benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate
CID 158241246
benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate
CID 158443527
benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate
CID 153039724

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-oxocyclohexyl)acetate?
The IUPAC name of benzyl 2-(4-oxocyclohexyl)acetate (CID 58069819) is benzyl 2-(4-oxocyclohexyl)acetate.
What is the SMILES notation for benzyl 2-(4-oxocyclohexyl)acetate?
The canonical SMILES for benzyl 2-(4-oxocyclohexyl)acetate is O=C1CCC(CC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 2-(4-oxocyclohexyl)acetate?
The InChIKey is YAFVNPKAGRXHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c16-14-8-6-12(7-9-14)10-15(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11H2.
What are the key properties of benzyl 2-(4-oxocyclohexyl)acetate?
benzyl 2-(4-oxocyclohexyl)acetate has a molecular weight of 246.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-oxocyclohexyl)acetate is sourced from PubChem (CID 58069819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).