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

• ChemBase ID: 181104
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: C(=O)(C(Cc1c(OC)cccc1)CC(=O)O)O
• Canonical SMILES: COc1ccccc1CC(C(=O)O)CC(=O)O
• InChI: InChI=1S/C12H14O5/c1-17-10-5-3-2-4-8(10)6-9(12(15)16)7-11(13)14/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)
• InChIKey: FNFQVGGMLXFROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyphenyl)methyl]butanedioic acid
• IUPAC Traditional name: 2-[(2-methoxyphenyl)methyl]butanedioic acid

Database IDs

• PubChem SID: 164237014
• PubChem CID: 223009

CALCULATED PROPERTIES

• Acid pKa: 3.9973326
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24185134
• LogD (pH = 7.4): -3.4976149
• Log P: 1.5652047
• Molar Refractivity: 59.2707 cm^3
• Polarizability: 23.155092 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds