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

• ChemBase ID: 60758
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: C1(C(=O)CC(=O)CC1c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)CC(=O)CC1c1ccccc1
• InChI: InChI=1S/C14H14O4/c1-18-14(17)13-11(7-10(15)8-12(13)16)9-5-3-2-4-6-9/h2-6,11,13H,7-8H2,1H3
• InChIKey: AUZLBHFNOOBPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00157169
• PubChem SID: 162026499
• PubChem CID: 2786945

CALCULATED PROPERTIES

• Acid pKa: 8.861467
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3554516
• LogD (pH = 7.4): 2.3408957
• Log P: 2.1223068
• Molar Refractivity: 64.645 cm^3
• Polarizability: 25.263298 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false