3-(4-hydroxyphenyl)butanoic acid

• ChemBase ID: 185775
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(CC(c1ccc(cc1)O)C)O
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)O)C
• InChI: InChI=1S/C10H12O3/c1-7(6-10(12)13)8-2-4-9(11)5-3-8/h2-5,7,11H,6H2,1H3,(H,12,13)
• InChIKey: JZOJWPRZSMYTTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)butanoic acid
• IUPAC Traditional name: 3-(4-hydroxyphenyl)butanoic acid

Database IDs

• PubChem SID: 164241685
• PubChem CID: 230683

CALCULATED PROPERTIES

• Acid pKa: 4.312693
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.82630384
• LogD (pH = 7.4): -0.9180931
• Log P: 2.0390165
• Molar Refractivity: 48.4961 cm^3
• Polarizability: 18.817432 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds