2-[(3-methoxyphenyl)methyl]butanedioic acid

• ChemBase ID: 119134
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: C(=O)(C(CC(=O)O)Cc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)CC(C(=O)O)CC(=O)O
• InChI: InChI=1S/C12H14O5/c1-17-10-4-2-3-8(6-10)5-9(12(15)16)7-11(13)14/h2-4,6,9H,5,7H2,1H3,(H,13,14)(H,15,16)
• InChIKey: FMZYGPLENOEZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)methyl]butanedioic acid
• IUPAC Traditional name: 2-[(3-methoxyphenyl)methyl]butanedioic acid
• Synonyms: 2-(3-methoxybenzyl)succinic acid

Database IDs

• PubChem SID: 162107395
• PubChem CID: 2837674

CALCULATED PROPERTIES

• Acid pKa: 3.9959521
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24387653
• LogD (pH = 7.4): -3.4997416
• Log P: 1.5652047
• Molar Refractivity: 59.2707 cm^3
• Polarizability: 23.15497 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true