methyl 4-oxo-1-phenylcyclohexane-1-carboxylate

• ChemBase ID: 798774
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: C1(CCC(=O)CC1)(C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)C1(CCC(=O)CC1)c1ccccc1
• InChI: InChI=1S/C14H16O3/c1-17-13(16)14(9-7-12(15)8-10-14)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
• InChIKey: GGXCTCTZXOECJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-1-phenylcyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 4-oxo-1-phenylcyclohexane-1-carboxylate
• Synonyms: methyl 4-oxo-1-phenylcyclohexanecarboxylate

Database IDs

• CAS Number: 75945-90-3

CALCULATED PROPERTIES

• Acid pKa: 18.645535
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5466511
• LogD (pH = 7.4): 2.5466511
• Log P: 2.5466511
• Molar Refractivity: 63.8524 cm^3
• Polarizability: 25.166145 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%