2-(cyclohex-1-en-1-yl)-1,7,7-trimethylbicyclo[2.2.1]heptane

• ChemBase ID: 121628
• Molecular Formular: C16H26
• Molecular Mass: 218.37764
• Monoisotopic Mass: 218.20345083
• SMILES: C12(C(C(CC1C1=CCCCC1)CC2)(C)C)C
• Canonical SMILES: CC1(C)C2CCC1(C)C(C2)C1=CCCCC1
• InChI: InChI=1S/C16H26/c1-15(2)13-9-10-16(15,3)14(11-13)12-7-5-4-6-8-12/h7,13-14H,4-6,8-11H2,1-3H3
• InChIKey: MPMBOJLEPILIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-en-1-yl)-1,7,7-trimethylbicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-(cyclohex-1-en-1-yl)-1,7,7-trimethylbicyclo[2.2.1]heptane
• Synonyms: (1R,2R,4S)-2-(cyclohex-1-en-1-yl)-1,7,7-trimethylbicyclo[2.2.1]heptane

Database IDs

• PubChem SID: 162215981
• PubChem CID: 4859344

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7032766
• LogD (pH = 7.4): 4.7032766
• Log P: 4.7032766
• Molar Refractivity: 70.3478 cm^3
• Polarizability: 27.833 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true