4-(2-methoxyphenyl)butanoic acid

• ChemBase ID: 30116
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(O)CCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCCC(=O)O
• InChI: InChI=1S/C11H14O3/c1-14-10-7-3-2-5-9(10)6-4-8-11(12)13/h2-3,5,7H,4,6,8H2,1H3,(H,12,13)
• InChIKey: DEOJMVLFGSPFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenyl)butanoic acid
• IUPAC Traditional name: 4-(2-methoxyphenyl)butanoic acid
• Synonyms: 4-(2-Methoxy-phenyl)-butyric acid

Database IDs

• MDL Number: MFCD00796491
• PubChem SID: 160993423
• PubChem CID: 4092372

CALCULATED PROPERTIES

• Acid pKa: 4.4108143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2208468
• LogD (pH = 7.4): -0.5371818
• Log P: 2.3424602
• Molar Refractivity: 53.0308 cm^3
• Polarizability: 20.725094 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