3-(3-methoxyphenyl)butanoic acid

• ChemBase ID: 236373
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(CC(c1cc(OC)ccc1)C)O
• Canonical SMILES: COc1cccc(c1)C(CC(=O)O)C
• InChI: InChI=1S/C11H14O3/c1-8(6-11(12)13)9-4-3-5-10(7-9)14-2/h3-5,7-8H,6H2,1-2H3,(H,12,13)
• InChIKey: XDMVUTYPFLYVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09817662
• PubChem SID: 164292283
• PubChem CID: 233237

CALCULATED PROPERTIES

• Acid pKa: 4.3938823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.04768
• LogD (pH = 7.4): -0.7078003
• Log P: 2.1849105
• Molar Refractivity: 52.9784 cm^3
• Polarizability: 20.724472 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.221

Product Information

• Purity: 95%