3-(3-methoxy-4-methylphenyl)propanoic acid

• ChemBase ID: 311589
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(ccc(c1)CCC(=O)O)C)OC
• Canonical SMILES: COc1cc(CCC(=O)O)ccc1C
• InChI: InChI=1S/C11H14O3/c1-8-3-4-9(5-6-11(12)13)7-10(8)14-2/h3-4,7H,5-6H2,1-2H3,(H,12,13)
• InChIKey: ZXEHNTZXCROZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxy-4-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-(3-methoxy-4-methylphenyl)propanoic acid
• Synonyms: 3-(3-methoxy-4-methylphenyl)propanoic acid

Database IDs

• CAS Number: 67199-60-4
• MDL Number: MFCD00714176

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3297316
• LogD (pH = 7.4): -0.4341386
• Log P: 2.4113128
• Molar Refractivity: 53.471 cm^3
• Polarizability: 20.649986 Å^3
• Polar Surface Area: 46.53 Å^2