methyl 3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate

• ChemBase ID: 183297
• Molecular Formular: C16H16O5
• Molecular Mass: 288.29524
• Monoisotopic Mass: 288.09977361
• SMILES: C1(C(=O)C(C(=O)CC1c1ccccc1)C(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)C(C(=O)C)C(=O)CC1c1ccccc1
• InChI: InChI=1S/C16H16O5/c1-9(17)13-12(18)8-11(10-6-4-3-5-7-10)14(15(13)19)16(20)21-2/h3-7,11,13-14H,8H2,1-2H3
• InChIKey: WOEWRLOEFTXBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164239207
• PubChem CID: 3116063

CALCULATED PROPERTIES

• Acid pKa: 3.9628117
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9755522
• LogD (pH = 7.4): 0.3400954
• Log P: 2.1866114
• Molar Refractivity: 74.4878 cm^3
• Polarizability: 29.041441 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds