ethyl 2-oxo-5-phenylcyclohexane-1-carboxylate

• ChemBase ID: 264540
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: C1(CC(CCC1=O)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CC(CCC1=O)c1ccccc1
• InChI: InChI=1S/C15H18O3/c1-2-18-15(17)13-10-12(8-9-14(13)16)11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3
• InChIKey: JZNYKTFYDHOKCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-5-phenylcyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 2-oxo-5-phenylcyclohexane-1-carboxylate
• Synonyms: ethyl 2-oxo-5-phenylcyclohexane-1-carboxylate

Database IDs

• MDL Number: MFCD16517135
• PubChem SID: 164320450
• PubChem CID: 23500357

CALCULATED PROPERTIES

• Acid pKa: 10.527607
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3797276
• LogD (pH = 7.4): 3.3794105
• Log P: 3.1463983
• Molar Refractivity: 68.7004 cm^3
• Polarizability: 27.008316 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.714

Product Information

• Purity: 95%