(2Z,4E)-5-(2H-1,3-benzodioxol-5-yl)-3-methylpenta-2,4-dienoic acid

• ChemBase ID: 182358
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c12c(OCO1)ccc(/C=C/C(=C\C(=O)O)/C)c2
• Canonical SMILES: OC(=O)/C=C(\C=C\c1ccc2c(c1)OCO2)/C
• InChI: InChI=1S/C13H12O4/c1-9(6-13(14)15)2-3-10-4-5-11-12(7-10)17-8-16-11/h2-7H,8H2,1H3,(H,14,15)/b3-2+,9-6-
• InChIKey: WFBLTWGKKQPNHH-KRIUCBPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z,4E)-5-(2H-1,3-benzodioxol-5-yl)-3-methylpenta-2,4-dienoic acid
• IUPAC Traditional name: (2Z,4E)-5-(2H-1,3-benzodioxol-5-yl)-3-methylpenta-2,4-dienoic acid

Database IDs

• PubChem SID: 164238268
• PubChem CID: 927999

CALCULATED PROPERTIES

• Acid pKa: 3.9174764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94104195
• LogD (pH = 7.4): -0.67457783
• Log P: 2.5298967
• Molar Refractivity: 63.4274 cm^3
• Polarizability: 23.953844 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds