3-(4-methoxyphenyl)pentanoic acid

• ChemBase ID: 242367
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(CC(c1ccc(cc1)OC)CC)O
• Canonical SMILES: CCC(c1ccc(cc1)OC)CC(=O)O
• InChI: InChI=1S/C12H16O3/c1-3-9(8-12(13)14)10-4-6-11(15-2)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,13,14)
• InChIKey: PWZOXDFQHQZWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09889672
• PubChem SID: 164298277
• PubChem CID: 24260152

CALCULATED PROPERTIES

• Acid pKa: 4.473773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5655407
• LogD (pH = 7.4): -0.2005878
• Log P: 2.6294792
• Molar Refractivity: 57.5794 cm^3
• Polarizability: 22.562817 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.75

Product Information

• Purity: 95%