(2E,4E)-4-[(2,4-dimethoxyphenyl)methylidene]-3-methylpent-2-enedioic acid

• ChemBase ID: 183501
• Molecular Formular: C15H16O6
• Molecular Mass: 292.28394
• Monoisotopic Mass: 292.09468823
• SMILES: C(=C\c1c(cc(cc1)OC)OC)(\C(=C\C(=O)O)\C)/C(=O)O
• Canonical SMILES: COc1cc(OC)ccc1/C=C(\C(=C\C(=O)O)\C)/C(=O)O
• InChI: InChI=1S/C15H16O6/c1-9(6-14(16)17)12(15(18)19)7-10-4-5-11(20-2)8-13(10)21-3/h4-8H,1-3H3,(H,16,17)(H,18,19)/b9-6+,12-7+
• InChIKey: DDCHAXVNNPMCHJ-QBXHZEQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-4-[(2,4-dimethoxyphenyl)methylidene]-3-methylpent-2-enedioic acid
• IUPAC Traditional name: (2E,4E)-4-[(2,4-dimethoxyphenyl)methylidene]-3-methylpent-2-enedioic acid

Database IDs

• PubChem SID: 164239411
• PubChem CID: 1770846

CALCULATED PROPERTIES

• Acid pKa: 3.4969888
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2630455
• LogD (pH = 7.4): -4.40888
• Log P: 2.0263746
• Molar Refractivity: 76.5861 cm^3
• Polarizability: 28.930882 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