tricyclo[2.2.2.01,4]octane

• ChemBase ID: 125295
• Molecular Formular: C8H12
• Molecular Mass: 108.18088
• Monoisotopic Mass: 108.09390038
• SMILES: C1C23C(CC2)(CC3)C1
• Canonical SMILES: C1CC23C1(CC3)CC2
• InChI: InChI=1S/C8H12/c1-2-8-5-3-7(1,8)4-6-8/h1-6H2
• InChIKey: GPMHXZWOEIWUPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[2.2.2.0^1,^4]octane
• IUPAC Traditional name: 2.2.2-propellane
• Synonyms: 2.2.2-Propellane

Database IDs

• CAS Number: 36120-88-4
• PubChem SID: 162219645
• PubChem CID: 564666
• Wikipedia Title: 2.2.2-Propellane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0249553
• LogD (pH = 7.4): 2.0249553
• Log P: 2.0249553
• Molar Refractivity: 32.847 cm^3
• Polarizability: 13.291627 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true