hex-2-enedioic acid

• ChemBase ID: 241680
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: C(=O)(/C=C/CCC(=O)O)O
• Canonical SMILES: OC(=O)CC/C=C/C(=O)O
• InChI: InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)
• InChIKey: HSBSUGYTMJWPAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-2-enedioic acid
• IUPAC Traditional name: 2-hexenedioic acid
• Synonyms: hex-2-enedioic acid

Database IDs

• MDL Number: MFCD19228126
• PubChem SID: 164297590
• PubChem CID: 10877230

CALCULATED PROPERTIES

• Acid pKa: 3.8940616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9882932
• LogD (pH = 7.4): -5.4101577
• Log P: 0.48847786
• Molar Refractivity: 33.8323 cm^3
• Polarizability: 12.716628 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0080

Product Information

• Purity: 95%