ethyl 2,4-dioxo-6-phenylcyclohexane-1-carboxylate

• ChemBase ID: 54800
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: C1(C(=O)CC(=O)CC1c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(=O)CC(=O)CC1c1ccccc1
• InChI: InChI=1S/C15H16O4/c1-2-19-15(18)14-12(8-11(16)9-13(14)17)10-6-4-3-5-7-10/h3-7,12,14H,2,8-9H2,1H3
• InChIKey: BXVBHUOYUZLPLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dioxo-6-phenylcyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 2,4-dioxo-6-phenylcyclohexane-1-carboxylate
• Synonyms: Ethyl 2,4-dioxo-6-phenylcyclohexanecarboxylate

Database IDs

• CAS Number: 56540-06-8
• MDL Number: MFCD00157158
• PubChem SID: 162059563
• PubChem CID: 12617805

CALCULATED PROPERTIES

• Acid pKa: 8.861346
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7122593
• LogD (pH = 7.4): 2.6976998
• Log P: 2.4791148
• Molar Refractivity: 69.3936 cm^3
• Polarizability: 27.09848 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false