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

• ChemBase编号: 121628
• 分子式: C16H26
• 平均质量: 218.37764
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1,7,7-trimethylbicyclo[2.2.1]heptane
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1,7,7-trimethylbicyclo[2.2.1]heptane
• 别名: (1R,2R,4S)-2-(cyclohex-1-en-1-yl)-1,7,7-trimethylbicyclo[2.2.1]heptane

登记号

• PubChem SID: 162215981
• PubChem CID: 4859344

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.7032766
• LogD (pH = 7.4): 4.7032766
• Log P: 4.7032766
• 摩尔折射率: 70.3478 cm^3
• 极化性: 27.833 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true