benzyl 1-methyl-2-oxocyclohexane-1-carboxylate

C15H18O3 — CID 67285279

IUPACbenzyl 1-methyl-2-oxocyclohexane-1-carboxylate
SMILESCC1(C(=O)OCc2ccccc2)CCCCC1=O
InChIInChI=1S/C15H18O3/c1-15(10-6-5-9-13(15)16)14(17)18-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyOCQFTIASRKZIEO-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.88
Rot. Bonds3

About benzyl 1-methyl-2-oxocyclohexane-1-carboxylate

benzyl 1-methyl-2-oxocyclohexane-1-carboxylate (PubChem CID 67285279) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is benzyl 1-methyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-methyl-2-oxocyclohexane-1-carboxylate
PubChem CID67285279
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namebenzyl 1-methyl-2-oxocyclohexane-1-carboxylate
SMILESCC1(C(=O)OCc2ccccc2)CCCCC1=O
InChIInChI=1S/C15H18O3/c1-15(10-6-5-9-13(15)16)14(17)18-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyOCQFTIASRKZIEO-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

Computed Properties (RDKit)

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

Analyze benzyl 1-methyl-2-oxocyclohexane-1-carboxylate 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

benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate
CID 68747993
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate
CID 174994677
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 15315569
1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate
CID 169265710
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
benzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride
CID 91826939
benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
CID 134848518
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539

Frequently Asked Questions

What is the IUPAC name of benzyl 1-methyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of benzyl 1-methyl-2-oxocyclohexane-1-carboxylate (CID 67285279) is benzyl 1-methyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 1-methyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for benzyl 1-methyl-2-oxocyclohexane-1-carboxylate is CC1(C(=O)OCc2ccccc2)CCCCC1=O.
What is the InChIKey of benzyl 1-methyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is OCQFTIASRKZIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-15(10-6-5-9-13(15)16)14(17)18-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3.
What are the key properties of benzyl 1-methyl-2-oxocyclohexane-1-carboxylate?
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-methyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 67285279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).