methyl 2,2-dimethyl-4,6-dioxo-5-[(2E)-3-phenylprop-2-enoyl]cyclohexane-1-carboxylate

• ChemBase ID: 181131
• Molecular Formular: C19H20O5
• Molecular Mass: 328.3591
• Monoisotopic Mass: 328.13107374
• SMILES: C1(=O)C(C(CC(=O)C1C(=O)/C=C/c1ccccc1)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)C(C(=O)/C=C/c2ccccc2)C(=O)CC1(C)C
• InChI: InChI=1S/C19H20O5/c1-19(2)11-14(21)15(17(22)16(19)18(23)24-3)13(20)10-9-12-7-5-4-6-8-12/h4-10,15-16H,11H2,1-3H3/b10-9+
• InChIKey: FNNWAQYAEWAHFA-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-dimethyl-4,6-dioxo-5-[(2E)-3-phenylprop-2-enoyl]cyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 2,2-dimethyl-4,6-dioxo-5-[(2E)-3-phenylprop-2-enoyl]cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164237041
• PubChem CID: 5718935

CALCULATED PROPERTIES

• Acid pKa: 3.4852467
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1875494
• LogD (pH = 7.4): 1.8529685
• Log P: 3.7122865
• Molar Refractivity: 89.2841 cm^3
• Polarizability: 34.370144 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds