bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid

• ChemBase ID: 251292
• Molecular Formular: C12H12O8
• Molecular Mass: 284.21888
• Monoisotopic Mass: 284.05321734
• SMILES: C12C(C(C(C(C1C(=O)O)C(=O)O)C=C2)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1C2C=CC(C1C(=O)O)C(C2C(=O)O)C(=O)O
• InChI: InChI=1S/C12H12O8/c13-9(14)5-3-1-2-4(7(5)11(17)18)8(12(19)20)6(3)10(15)16/h1-8H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
• InChIKey: BKDVBBSUAGJUBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid
• IUPAC Traditional name: bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid
• Synonyms: bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid

Database IDs

• MDL Number: MFCD10687045
• PubChem SID: 164307202
• PubChem CID: 14172838

CALCULATED PROPERTIES

• Acid pKa: 3.0636396
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.4946456
• LogD (pH = 7.4): -11.309558
• Log P: -0.6932193
• Molar Refractivity: 60.9772 cm^3
• Polarizability: 23.622435 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.915

Product Information

• Purity: 95%