(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

• ChemBase ID: 119366
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: [C@H]12C([C@H](C1)CC=C2C)(C)C
• Canonical SMILES: CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1
• InChIKey: GRWFGVWFFZKLTI-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
• IUPAC Traditional name: α-pinene
• Synonyms: (1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

Database IDs

• PubChem SID: 162107546
• PubChem CID: 440968

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8016615
• LogD (pH = 7.4): 2.8016615
• Log P: 2.8016615
• Molar Refractivity: 44.7223 cm^3
• Polarizability: 17.495043 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_NC-0755

(-)-alpha-Pinene