2-[(3,4-dimethoxyphenyl)methyl]propanedioic acid

• ChemBase ID: 182818
• Molecular Formular: C12H14O6
• Molecular Mass: 254.23596
• Monoisotopic Mass: 254.07903817
• SMILES: C(C(=O)O)(C(=O)O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(C(=O)O)C(=O)O
• InChI: InChI=1S/C12H14O6/c1-17-9-4-3-7(6-10(9)18-2)5-8(11(13)14)12(15)16/h3-4,6,8H,5H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: NQKOQSKMBSAXTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethoxyphenyl)methyl]propanedioic acid
• IUPAC Traditional name: 2-[(3,4-dimethoxyphenyl)methyl]propanedioic acid

Database IDs

• PubChem SID: 164238728
• PubChem CID: 739192

CALCULATED PROPERTIES

• Acid pKa: 2.465059
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5786643
• LogD (pH = 7.4): -3.5249639
• Log P: 1.4748992
• Molar Refractivity: 61.1847 cm^3
• Polarizability: 23.888113 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds