2-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione

• ChemBase ID: 239873
• Molecular Formular: C16H17ClO3
• Molecular Mass: 292.75738
• Monoisotopic Mass: 292.08662208
• SMILES: C1(C(=O)CC(CC1=O)(C)C)CC(=O)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)CC1C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C16H17ClO3/c1-16(2)8-14(19)12(15(20)9-16)7-13(18)10-3-5-11(17)6-4-10/h3-6,12H,7-9H2,1-2H3
• InChIKey: NTCRTCXBXPPSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione
• IUPAC Traditional name: 2-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione
• Synonyms: 2-[2-(4-chlorophenyl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione

Database IDs

• MDL Number: MFCD00809360
• PubChem SID: 164295783
• PubChem CID: 812205

CALCULATED PROPERTIES

• Acid pKa: 10.190237
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4335651
• LogD (pH = 7.4): 3.4328756
• Log P: 3.433574
• Molar Refractivity: 77.4271 cm^3
• Polarizability: 30.09995 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.931

Product Information

• Purity: 95%