1,3-bis(2-methylpropyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

• ChemBase ID: 192329
• Molecular Formular: C24H34O7
• Molecular Mass: 434.52256
• Monoisotopic Mass: 434.23045343
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OCC(C)C)c1ccc(cc1)OC)C(=O)OCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1C(C(=O)OCC(C)C)C(=O)CC(C1C(=O)OCC(C)C)(C)O
• InChI: InChI=1S/C24H34O7/c1-14(2)12-30-22(26)20-18(25)11-24(5,28)21(23(27)31-13-15(3)4)19(20)16-7-9-17(29-6)10-8-16/h7-10,14-15,19-21,28H,11-13H2,1-6H3
• InChIKey: QMVTZHKRYFLFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2-methylpropyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-bis(2-methylpropyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

Database IDs

• PubChem SID: 164248239
• PubChem CID: 4587552

CALCULATED PROPERTIES

• Acid pKa: 12.132806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9281702
• LogD (pH = 7.4): 3.9281623
• Log P: 3.694837
• Molar Refractivity: 114.9121 cm^3
• Polarizability: 45.681038 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds