3-(4-methylphenyl)pentanoic acid

• ChemBase ID: 277267
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(=O)(CC(c1ccc(cc1)C)CC)O
• Canonical SMILES: CCC(c1ccc(cc1)C)CC(=O)O
• InChI: InChI=1S/C12H16O2/c1-3-10(8-12(13)14)11-6-4-9(2)5-7-11/h4-7,10H,3,8H2,1-2H3,(H,13,14)
• InChIKey: KPEUQALJJUQYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)pentanoic acid
• IUPAC Traditional name: 3-(4-methylphenyl)pentanoic acid
• Synonyms: 3-(4-methylphenyl)pentanoic acid

Database IDs

• MDL Number: MFCD08282293
• PubChem SID: 164333177
• PubChem CID: 23456931

CALCULATED PROPERTIES

• Acid pKa: 4.946027
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6400952
• LogD (pH = 7.4): 0.8801213
• Log P: 3.300572
• Molar Refractivity: 56.1574 cm^3
• Polarizability: 21.807398 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.33

Product Information

• Purity: 95%