1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one

• ChemBase ID: 85350
• Molecular Formular: C13H15ClO
• Molecular Mass: 222.7106
• Monoisotopic Mass: 222.08114278
• SMILES: O=C(/C=C/c1ccc(cc1)Cl)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C13H15ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-9H,1-3H3
• InChIKey: LXJZYHPGRKBVGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one
• Synonyms: 1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one

Database IDs

• MDL Number: MFCD00179600
• PubChem SID: 162072466
• PubChem CID: 5388510

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8692927
• LogD (pH = 7.4): 4.8692927
• Log P: 4.8692927
• Molar Refractivity: 65.1182 cm^3
• Polarizability: 24.983145 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true