tricyclo[3.1.0.02,6]hex-3-ene

• ChemBase ID: 130279
• Molecular Formular: C6H6
• Molecular Mass: 78.11184
• Monoisotopic Mass: 78.04695019
• SMILES: C1=CC2C3C1C23
• Canonical SMILES: C1=CC2C3C1C23
• InChI: InChI=1S/C6H6/c1-2-4-5-3(1)6(4)5/h1-6H
• InChIKey: VMQPMGHYRISRHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[3.1.0.0^2,^6]hex-3-ene
• IUPAC Traditional name: benzvalene
• Synonyms: Benzvalene

Database IDs

• PubChem SID: 162224558
• PubChem CID: 136470
• Wikipedia Title: Benzvalene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.7478402
• LogD (pH = 7.4): 0.7478402
• Log P: 0.7478402
• Molar Refractivity: 24.9086 cm^3
• Polarizability: 9.364482 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true