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

• ChemBase ID: 17980
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(ccc(c1)CCC(=O)O)OC)C
• Canonical SMILES: COc1ccc(cc1C)CCC(=O)O
• InChI: InChI=1S/C11H14O3/c1-8-7-9(4-6-11(12)13)3-5-10(8)14-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)
• InChIKey: ZATPJYSLVGVGGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxy-3-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-(4-methoxy-3-methylphenyl)propanoic acid
• Synonyms: 3-(4-Methoxy-3-methyl-phenyl)-propionic acid

Database IDs

• CAS Number: 22442-47-3
• MDL Number: MFCD00029822
• PubChem SID: 160981287
• PubChem CID: 5237641

CALCULATED PROPERTIES

• Acid pKa: 4.454483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3297724
• LogD (pH = 7.4): -0.43410328
• Log P: 2.4113128
• Molar Refractivity: 53.471 cm^3
• Polarizability: 20.64999 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false