1,3-diethyl 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate

• ChemBase ID: 182019
• Molecular Formular: C19H24O6
• Molecular Mass: 348.39026
• Monoisotopic Mass: 348.15728849
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OCC)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(=O)CC(C(C1c1ccccc1)C(=O)OCC)(C)O
• InChI: InChI=1S/C19H24O6/c1-4-24-17(21)15-13(20)11-19(3,23)16(18(22)25-5-2)14(15)12-9-7-6-8-10-12/h6-10,14-16,23H,4-5,11H2,1-3H3
• InChIKey: VDLSNXQRYWSHGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-diethyl 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate

Database IDs

• PubChem SID: 164237929
• PubChem CID: 98466

CALCULATED PROPERTIES

• Acid pKa: 12.224782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.310851
• LogD (pH = 7.4): 2.3108447
• Log P: 2.0775177
• Molar Refractivity: 90.4577 cm^3
• Polarizability: 35.805832 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds