4-[4-(2-methylpropyl)phenyl]butanoic acid

• ChemBase ID: 242983
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: C(=O)(O)CCCc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CCCC(=O)O)C
• InChI: InChI=1S/C14H20O2/c1-11(2)10-13-8-6-12(7-9-13)4-3-5-14(15)16/h6-9,11H,3-5,10H2,1-2H3,(H,15,16)
• InChIKey: BIQFDSJVVFHEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methylpropyl)phenyl]butanoic acid
• IUPAC Traditional name: 4-[4-(2-methylpropyl)phenyl]butanoic acid
• Synonyms: 4-[4-(2-methylpropyl)phenyl]butanoic acid

Database IDs

• MDL Number: MFCD11120107
• PubChem SID: 164298893
• PubChem CID: 10632735

CALCULATED PROPERTIES

• Acid pKa: 4.6843166
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3130848
• LogD (pH = 7.4): 1.5352226
• Log P: 4.189709
• Molar Refractivity: 65.3594 cm^3
• Polarizability: 25.493773 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.238

Product Information

• Purity: 95%