2-(4-methoxyphenyl)butanedioic acid

• ChemBase ID: 121791
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: C(=O)(C(CC(=O)O)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)O)CC(=O)O
• InChI: InChI=1S/C11H12O5/c1-16-8-4-2-7(3-5-8)9(11(14)15)6-10(12)13/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)
• InChIKey: SPOXAJHVFXSERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)butanedioic acid
• IUPAC Traditional name: 2-(4-methoxyphenyl)butanedioic acid
• Synonyms: 2-(4-methoxyphenyl)succinic acid

Database IDs

• PubChem SID: 162216144
• PubChem CID: 235913

CALCULATED PROPERTIES

• Acid pKa: 3.8196518
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.91314834
• LogD (pH = 7.4): -4.13298
• Log P: 1.120636
• Molar Refractivity: 54.6697 cm^3
• Polarizability: 21.329102 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true