5,5-dimethyl-2-(2-oxo-2-phenylethyl)cyclohexane-1,3-dione

• ChemBase ID: 122888
• Molecular Formular: C16H18O3
• Molecular Mass: 258.31232
• Monoisotopic Mass: 258.12559444
• SMILES: C1(C(=O)CC(CC1=O)(C)C)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CC1C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C16H18O3/c1-16(2)9-14(18)12(15(19)10-16)8-13(17)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
• InChIKey: OOBBEPNMTKNHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-(2-oxo-2-phenylethyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5,5-dimethyl-2-(2-oxo-2-phenylethyl)cyclohexane-1,3-dione
• Synonyms: 5,5-dimethyl-2-(2-oxo-2-phenylethyl)cyclohexane-1,3-dione

Database IDs

• PubChem SID: 162217241
• PubChem CID: 4310117

CALCULATED PROPERTIES

• Acid pKa: 10.241389
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8295214
• LogD (pH = 7.4): 2.8289087
• Log P: 2.8295293
• Molar Refractivity: 72.6223 cm^3
• Polarizability: 28.21102 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true