tetracyclo[5.3.1.12,6.04,9]dodecane

• ChemBase ID: 127781
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: C1C2CC3CC1C1CC2CC3C1
• Canonical SMILES: C1C2CC3CC1C1CC2CC3C1
• InChI: InChI=1S/C12H18/c1-7-2-11-3-8(1)10-4-9(7)5-12(11)6-10/h7-12H,1-6H2
• InChIKey: KZNNISMAUNEBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetracyclo[5.3.1.1^2,^6.0^4,^9]dodecane
• IUPAC Traditional name: iceane
• Synonyms: Wurtzitane; Iceane

Database IDs

• CAS Number: 53283-19-5
• PubChem SID: 162222099
• PubChem CID: 595503
• Chemspider ID: 26333278
• Wikipedia Title: Iceane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.998349
• LogD (pH = 7.4): 2.998349
• Log P: 2.998349
• Molar Refractivity: 49.491 cm^3
• Polarizability: 19.93744 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true