2-[3-(tert-butylperoxy)-3-methylbut-1-yn-1-yl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate

• ChemBase编号: 200501
• 分子式: C23H36O4
• 平均质量: 376.52954
• 单一同位素质量: 376.26135963
• SMILES: C1(C2C(C(C(C2)C1)(C)C)C)(C#CC(OOC(C)(C)C)(C)C)OC(=O)C(=C)C
• Canonical SMILES: CC(=C)C(=O)OC1(C#CC(OOC(C)(C)C)(C)C)CC2CC1C(C2(C)C)C
• InChI: InChI=1S/C23H36O4/c1-15(2)19(24)25-23(12-11-21(7,8)27-26-20(4,5)6)14-17-13-18(23)16(3)22(17,9)10/h16-18H,1,13-14H2,2-10H3
• InChIKey: OBEDIMGIHQHZOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(tert-butylperoxy)-3-methylbut-1-yn-1-yl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate
• IUPAC传统名: 2-[3-(tert-butylperoxy)-3-methylbut-1-yn-1-yl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate

登记号

• PubChem SID: 164256411
• PubChem CID: 3847914

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0106964
• LogD (pH = 7.4): 6.0106964
• Log P: 6.0106964
• 摩尔折射率: 107.0615 cm^3
• 极化性: 42.44174 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds