7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 247471
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C12C(CC(C1=O)C=C2)C(=O)O
• Canonical SMILES: OC(=O)C1CC2C(=O)C1C=C2
• InChI: InChI=1S/C8H8O3/c9-7-4-1-2-5(7)6(3-4)8(10)11/h1-2,4-6H,3H2,(H,10,11)
• InChIKey: PDOOJMWVHLSMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Database IDs

• MDL Number: MFCD18826780
• PubChem SID: 164303381
• PubChem CID: 14745582

CALCULATED PROPERTIES

• Acid pKa: 4.106369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8809707
• LogD (pH = 7.4): -2.5682294
• Log P: 0.52669513
• Molar Refractivity: 38.3497 cm^3
• Polarizability: 14.419416 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0080

Product Information

• Purity: 95%