2,6,6-trimethylbicyclo[3.1.1]heptane

• ChemBase ID: 287457
• Molecular Formular: C10H18
• Molecular Mass: 138.24992
• Monoisotopic Mass: 138.14085058
• SMILES: CC1(C)C2CCC(C)C1C2
• Canonical SMILES: CC1CCC2CC1C2(C)C
• InChI: InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3
• InChIKey: XOKSLPVRUOBDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,6-trimethylbicyclo[3.1.1]heptane
• IUPAC Traditional name: pinane skeleton
• Synonyms: 2,6,6-Trimethylbicyclo[3.1.1]heptane

Database IDs

• CAS Number: 473-55-2
• MDL Number: MFCD00078047
• PubChem SID: 180672988
• PubChem CID: 10129

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2072408
• LogD (pH = 7.4): 3.2072408
• Log P: 3.2072408
• Molar Refractivity: 43.8723 cm^3
• Polarizability: 17.72628 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%