3-(4-chlorophenyl)-4-methylpentanoic acid

• ChemBase ID: 122014
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: C(CC(=O)O)(c1ccc(cc1)Cl)C(C)C
• Canonical SMILES: CC(C(c1ccc(cc1)Cl)CC(=O)O)C
• InChI: InChI=1S/C12H15ClO2/c1-8(2)11(7-12(14)15)9-3-5-10(13)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,14,15)
• InChIKey: VGSILRGEYUUGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-4-methylpentanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-4-methylpentanoic acid
• Synonyms: 3-(4-chlorophenyl)-4-methylpentanoic acid

Database IDs

• PubChem SID: 162216367
• PubChem CID: 16394755

CALCULATED PROPERTIES

• Acid pKa: 4.3908095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.538145
• LogD (pH = 7.4): 0.7831441
• Log P: 3.6782143
• Molar Refractivity: 60.4696 cm^3
• Polarizability: 23.755335 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true