(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid

• ChemBase ID: 125369
• Molecular Formular: C7H6O6
• Molecular Mass: 186.11894
• Monoisotopic Mass: 186.01643791
• SMILES: OC(=O)/C=C\C(=C/C(=O)O)\C(=O)O
• Canonical SMILES: OC(=O)/C=C\C(=C/C(=O)O)\C(=O)O
• InChI: InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1-,4-3+
• InChIKey: KJOVGYUGXHIVAY-BXTBVDPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid
• IUPAC Systematic name: (1E,3Z)-Buta-1,3-diene-1,2,4-tricarboxylic acid
• IUPAC Traditional name: β-carboxy-cis,cis-muconate
• Synonyms: 3-Carboxy-cis,cis-muconic acid

Database IDs

• CAS Number: 1116-26-3
• PubChem SID: 162219719
• PubChem CID: 5280404
• CHEBI ID: 15749
• Chemspider ID: 4444085
• KEGG ID: C01163
• Wikipedia Title: 3-Carboxy-cis,cis-muconic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.2693403
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.9078994
• LogD (pH = 7.4): -9.604917
• Log P: -0.07864479
• Molar Refractivity: 40.9248 cm^3
• Polarizability: 15.006853 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.25 g cm^-3
• Dipole Moment: 0.40 D