methyl 3-oxo-2-phenylcyclohexene-1-carboxylate

C14H14O3 — CID 10911365

IUPACmethyl 3-oxo-2-phenylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C(=O)CCC1
InChIInChI=1S/C14H14O3/c1-17-14(16)11-8-5-9-12(15)13(11)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyWSLUVKWEQKZEPF-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.37
Rot. Bonds2

About methyl 3-oxo-2-phenylcyclohexene-1-carboxylate

methyl 3-oxo-2-phenylcyclohexene-1-carboxylate (PubChem CID 10911365) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 3-oxo-2-phenylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-phenylcyclohexene-1-carboxylate
PubChem CID10911365
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Namemethyl 3-oxo-2-phenylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C(=O)CCC1
InChIInChI=1S/C14H14O3/c1-17-14(16)11-8-5-9-12(15)13(11)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyWSLUVKWEQKZEPF-UHFFFAOYSA-N
XLogP2.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-oxo-2-phenylcyclohexene-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

3-(methylamino)-2-phenylcyclohex-2-en-1-one
CID 131847395
2,3-diphenylcyclohex-2-en-1-one
CID 2748361
methyl 2-anilinocyclooctene-1-carboxylate
CID 50935801
methyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate
CID 102218847
methyl (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate
CID 10982605
methyl 2-[ethyl(phenyl)carbamoyl]cyclopentene-1-carboxylate
CID 11043944
methyl 6-phenyl-2,3-dihydro-1H-indene-5-carboxylate
CID 132566202
methyl 2-(benzylamino)cyclohexene-1-carboxylate
CID 10890178
methyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2869771
methyl 2-(2-pyridin-2-ylethynyl)cyclopentene-1-carboxylate
CID 70086378
methyl 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3835924
2-[(2-methoxy-4-phenylphenyl)carbamoyl]cyclopentene-1-carboxylic acid
CID 21084767

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-phenylcyclohexene-1-carboxylate?
The IUPAC name of methyl 3-oxo-2-phenylcyclohexene-1-carboxylate (CID 10911365) is methyl 3-oxo-2-phenylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-phenylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 3-oxo-2-phenylcyclohexene-1-carboxylate is COC(=O)C1=C(c2ccccc2)C(=O)CCC1.
What is the InChIKey of methyl 3-oxo-2-phenylcyclohexene-1-carboxylate?
The InChIKey is WSLUVKWEQKZEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-17-14(16)11-8-5-9-12(15)13(11)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of methyl 3-oxo-2-phenylcyclohexene-1-carboxylate?
methyl 3-oxo-2-phenylcyclohexene-1-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-phenylcyclohexene-1-carboxylate is sourced from PubChem (CID 10911365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).