methyl 2-(4-oxocyclohexyl)benzoate

C14H16O3 — CID 170755428

IUPACmethyl 2-(4-oxocyclohexyl)benzoate
SMILESCOC(=O)c1ccccc1C1CCC(=O)CC1
InChIInChI=1S/C14H16O3/c1-17-14(16)13-5-3-2-4-12(13)10-6-8-11(15)9-7-10/h2-5,10H,6-9H2,1H3
InChIKeyLJZWJCNQILNRMK-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.70
Rot. Bonds2

About methyl 2-(4-oxocyclohexyl)benzoate

methyl 2-(4-oxocyclohexyl)benzoate (PubChem CID 170755428) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 2-(4-oxocyclohexyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-oxocyclohexyl)benzoate
PubChem CID170755428
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl 2-(4-oxocyclohexyl)benzoate
SMILESCOC(=O)c1ccccc1C1CCC(=O)CC1
InChIInChI=1S/C14H16O3/c1-17-14(16)13-5-3-2-4-12(13)10-6-8-11(15)9-7-10/h2-5,10H,6-9H2,1H3
InChIKeyLJZWJCNQILNRMK-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate
CID 68811032
methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride
CID 171196927
methyl 2-(2,2-difluorocyclopropyl)benzoate
CID 121314140
ethyl 2-cyclopropylbenzoate
CID 118105330
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
(2-cyclopentylbenzoyl)oxycarbonyl 2-cyclopentylbenzoate
CID 88809968
methyl (4R)-4-(2-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871507
ethyl 2-cyclobutylbenzoate
CID 106942755
methyl 2-(2-phenylcyclopropyl)benzoate
CID 54447263
methyl (1S)-1-amino-2,3-dihydro-1H-indene-4-carboxylate
CID 59505387
dimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate
CID 170901933

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-oxocyclohexyl)benzoate?
The IUPAC name of methyl 2-(4-oxocyclohexyl)benzoate (CID 170755428) is methyl 2-(4-oxocyclohexyl)benzoate.
What is the SMILES notation for methyl 2-(4-oxocyclohexyl)benzoate?
The canonical SMILES for methyl 2-(4-oxocyclohexyl)benzoate is COC(=O)c1ccccc1C1CCC(=O)CC1.
What is the InChIKey of methyl 2-(4-oxocyclohexyl)benzoate?
The InChIKey is LJZWJCNQILNRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-17-14(16)13-5-3-2-4-12(13)10-6-8-11(15)9-7-10/h2-5,10H,6-9H2,1H3.
What are the key properties of methyl 2-(4-oxocyclohexyl)benzoate?
methyl 2-(4-oxocyclohexyl)benzoate has a molecular weight of 232.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-oxocyclohexyl)benzoate is sourced from PubChem (CID 170755428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).