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

• ChemBase ID: 17638
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(cc(c(cc1)OC)C)CCCC(=O)O
• Canonical SMILES: COc1ccc(cc1C)CCCC(=O)O
• InChI: InChI=1S/C12H16O3/c1-9-8-10(4-3-5-12(13)14)6-7-11(9)15-2/h6-8H,3-5H2,1-2H3,(H,13,14)
• InChIKey: CWNPAVGNPUYSNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03140576
• PubChem SID: 160980945
• PubChem CID: 805716

CALCULATED PROPERTIES

• Acid pKa: 4.299358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6307373
• LogD (pH = 7.4): -0.10757935
• Log P: 2.8558815
• Molar Refractivity: 58.072 cm^3
• Polarizability: 22.488052 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false