5,5-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]cyclohexane-1,3-dione

• ChemBase ID: 239874
• Molecular Formular: C17H20O3
• Molecular Mass: 272.3389
• Monoisotopic Mass: 272.1412445
• SMILES: C1(C(=O)CC(CC1=O)(C)C)CC(=O)c1ccc(cc1)C
• Canonical SMILES: O=C1CC(C)(C)CC(=O)C1CC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H20O3/c1-11-4-6-12(7-5-11)14(18)8-13-15(19)9-17(2,3)10-16(13)20/h4-7,13H,8-10H2,1-3H3
• InChIKey: IGQXCNOHYWKSRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]cyclohexane-1,3-dione
• IUPAC Traditional name: 5,5-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]cyclohexane-1,3-dione
• Synonyms: 5,5-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]cyclohexane-1,3-dione

Database IDs

• MDL Number: MFCD07364350
• PubChem SID: 164295784
• PubChem CID: 16637148

CALCULATED PROPERTIES

• Acid pKa: 10.294273
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.342944
• LogD (pH = 7.4): 3.3424013
• Log P: 3.3429508
• Molar Refractivity: 77.6635 cm^3
• Polarizability: 29.974838 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.641

Product Information

• Purity: 95%