bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid

• ChemBase ID: 44805
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C1(C(C(=O)O)C2C=CC1CC2)C(=O)O
• Canonical SMILES: OC(=O)C1C2CCC(C1C(=O)O)C=C2
• InChI: InChI=1S/C10H12O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h1-2,5-8H,3-4H2,(H,11,12)(H,13,14)
• InChIKey: FUBZERMWPMTSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
• IUPAC Traditional name: bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
• Synonyms: Bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid; (1R,4S)-Bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid

Database IDs

• CAS Number: 28871-80-9
• MDL Number: MFCD00267156
• PubChem SID: 162049568
• PubChem CID: 428478

CALCULATED PROPERTIES

• Acid pKa: 3.8505323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.93722767
• LogD (pH = 7.4): -3.8963225
• Log P: 0.86129165
• Molar Refractivity: 48.4974 cm^3
• Polarizability: 18.574791 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%