bicyclo[3.2.1]oct-2-ene

• ChemBase ID: 110966
• Molecular Formular: C8H12
• Molecular Mass: 108.18088
• Monoisotopic Mass: 108.09390038
• SMILES: C1CC2CC1CC=C2
• Canonical SMILES: C1=CC2CC(C1)CC2
• InChI: InChI=1S/C8H12/c1-2-7-4-5-8(3-1)6-7/h1-2,7-8H,3-6H2
• InChIKey: YEHSTKKZWWSIMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[3.2.1]oct-2-ene
• IUPAC Traditional name: bicyclo[3.2.1]oct-2-ene
• Synonyms: BICYCLO(3.2.1)-2-OCTENE

Database IDs

• PubChem SID: 162106423
• PubChem CID: 136649

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4158027
• LogD (pH = 7.4): 2.4158027
• Log P: 2.4158027
• Molar Refractivity: 36.0176 cm^3
• Polarizability: 13.800969 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05217239

MP Biomedicals Rare Chemical collection