5-methylbicyclo[2.2.1]hept-2-ene

• ChemBase ID: 79667
• Molecular Formular: C8H12
• Molecular Mass: 108.18088
• Monoisotopic Mass: 108.09390038
• SMILES: CC1C2C=CC(C1)C2
• Canonical SMILES: CC1CC2CC1C=C2
• InChI: InChI=1S/C8H12/c1-6-4-7-2-3-8(6)5-7/h2-3,6-8H,4-5H2,1H3
• InChIKey: PCBPVYHMZBWMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00029094
• PubChem SID: 162044430
• PubChem CID: 101870

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.258253
• LogD (pH = 7.4): 2.258253
• Log P: 2.258253
• Molar Refractivity: 35.9652 cm^3
• Polarizability: 13.800969 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true