3-[4-(2-methylpropoxy)phenyl]propanoic acid

• ChemBase ID: 120075
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: C(=O)(CCc1ccc(OCC(C)C)cc1)O
• Canonical SMILES: CC(COc1ccc(cc1)CCC(=O)O)C
• InChI: InChI=1S/C13H18O3/c1-10(2)9-16-12-6-3-11(4-7-12)5-8-13(14)15/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,14,15)
• InChIKey: IGHBTTFLXCRBGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methylpropoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(2-methylpropoxy)phenyl]propanoic acid
• Synonyms: 3-(4-isobutoxyphenyl)propanoic acid

Database IDs

• PubChem SID: 162214428
• PubChem CID: 21432188

CALCULATED PROPERTIES

• Acid pKa: 4.146431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7726864
• LogD (pH = 7.4): 0.073014595
• Log P: 3.1421947
• Molar Refractivity: 62.174 cm^3
• Polarizability: 24.40266 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds