3-(methoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 293298
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: O=C(C1C2CC(C=C2)C1C(=O)OC)O
• Canonical SMILES: COC(=O)C1C2C=CC(C1C(=O)O)C2
• InChI: InChI=1S/C10H12O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h2-3,5-8H,4H2,1H3,(H,11,12)
• InChIKey: JYZKYCYHXBQTCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: 3-(methoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: 3-(Methoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Database IDs

• CAS Number: 36897-94-6
• MDL Number: MFCD00167743
• PubChem SID: 180678829
• PubChem CID: 98465

CALCULATED PROPERTIES

• Acid pKa: 4.151556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8020189
• LogD (pH = 7.4): -2.503209
• Log P: 0.56261706
• Molar Refractivity: 48.6655 cm^3
• Polarizability: 18.81221 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%