bicyclo[2.2.1]hept-5-ene-2-carboxylate

• ChemBase ID: 796151
• Molecular Formular: C8H9O2-
• Molecular Mass: 137.15586
• Monoisotopic Mass: 137.06025453
• SMILES: C12CC(CC1C(=O)[O-])C=C2
• Canonical SMILES: [O-]C(=O)C1CC2CC1C=C2
• InChI: InChI=1S/C8H10O2/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,9,10)/p-1
• InChIKey: FYGUSUBEMUKACF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.1]hept-5-ene-2-carboxylate
• IUPAC Traditional name: bicyclo[2.2.1]hept-5-ene-2-carboxylate
• Synonyms: bicyclo[2.2.1]hept-5-ene-2-carboxylate

Database IDs

• CAS Number: 1210129-64-8

CALCULATED PROPERTIES

• Acid pKa: 4.5561824
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2044758
• LogD (pH = 7.4): -1.569031
• Log P: 1.1939784
• Molar Refractivity: 48.4936 cm^3
• Polarizability: 14.178597 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%