(2E,5E)-4-oxohepta-2,5-dienedioic acid

• ChemBase ID: 74229
• Molecular Formular: C7H6O5
• Molecular Mass: 170.11954
• Monoisotopic Mass: 170.02152329
• SMILES: OC(=O)/C=C/C(=O)/C=C/C(=O)O
• Canonical SMILES: O=C(/C=C/C(=O)O)/C=C/C(=O)O
• InChI: InChI=1S/C7H6O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H,(H,9,10)(H,11,12)
• InChIKey: FORGRSMNOFWNBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,5E)-4-oxohepta-2,5-dienedioic acid; 4-oxohepta-2,5-dienedioic acid
• IUPAC Traditional name: (2E,5E)-4-oxohepta-2,5-dienedioic acid; 4-oxohepta-2,5-dienedioic acid
• Synonyms: 4-oxohepta-2,5-dienedioic acid; 4-Oxoheptadiene-1,7-dioic acid

Database IDs

• CAS Number: 34911-62-1
• MDL Number: MFCD00193647
• PubChem SID: 162039148
• PubChem CID: 5702864

CALCULATED PROPERTIES

• Acid pKa: 2.9474466
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8510985
• LogD (pH = 7.4): -6.346506
• Log P: 0.47114256
• Molar Refractivity: 40.1214 cm^3
• Polarizability: 14.447163 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%