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

• ChemBase ID: 240015
• Molecular Formular: C23H24O3
• Molecular Mass: 348.43486
• Monoisotopic Mass: 348.17254463
• SMILES: C1(C(=O)CC(CC1=O)(C)C)C(CC(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CC(C)(C)CC(=O)C1C(c1ccccc1)CC(=O)c1ccccc1
• InChI: InChI=1S/C23H24O3/c1-23(2)14-20(25)22(21(26)15-23)18(16-9-5-3-6-10-16)13-19(24)17-11-7-4-8-12-17/h3-12,18,22H,13-15H2,1-2H3
• InChIKey: SNSWUHHPTHNZNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00520712
• PubChem SID: 164295925
• PubChem CID: 12233961

CALCULATED PROPERTIES

• Acid pKa: 12.459963
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.694921
• LogD (pH = 7.4): 4.694917
• Log P: 4.694921
• Molar Refractivity: 101.8669 cm^3
• Polarizability: 39.655426 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.436

Product Information

• Purity: 95%