3-[4-(propan-2-yl)phenyl]butanoic acid

• ChemBase ID: 277336
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: C(=O)(CC(c1ccc(cc1)C(C)C)C)O
• Canonical SMILES: CC(c1ccc(cc1)C(C)C)CC(=O)O
• InChI: InChI=1S/C13H18O2/c1-9(2)11-4-6-12(7-5-11)10(3)8-13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
• InChIKey: YGRKCYCSSBZHGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)phenyl]butanoic acid
• IUPAC Traditional name: 3-(4-isopropylphenyl)butanoic acid
• Synonyms: 3-[4-(propan-2-yl)phenyl]butanoic acid

Database IDs

• MDL Number: MFCD01549654
• PubChem SID: 164333246
• PubChem CID: 6452774

CALCULATED PROPERTIES

• Acid pKa: 4.967037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.943429
• LogD (pH = 7.4): 1.1864824
• Log P: 3.587591
• Molar Refractivity: 60.706 cm^3
• Polarizability: 23.648996 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.729

Product Information

• Purity: 95%