trimethyl[2-(4-{4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl}phenyl)ethynyl]silane

• ChemBase编号: 117050
• 分子式: C19H26O3Si
• 平均质量: 330.49344
• 单一同位素质量: 330.16512122
• SMILES: C12(OCC(CO2)(CO1)CCC)c1ccc(C#C[Si](C)(C)C)cc1
• Canonical SMILES: CCCC12COC(OC1)(OC2)c1ccc(cc1)C#C[Si](C)(C)C
• InChI: InChI=1S/C19H26O3Si/c1-5-11-18-13-20-19(21-14-18,22-15-18)17-8-6-16(7-9-17)10-12-23(2,3)4/h6-9H,5,11,13-15H2,1-4H3
• InChIKey: FMLJQWIMQVSUMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: trimethyl[2-(4-{4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl}phenyl)ethynyl]silane
• IUPAC传统名: trimethyl[2-(4-{4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl}phenyl)ethynyl]silane
• 别名: trimethyl{[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]oct-1-yl)phenyl]ethynyl}silane

登记号

• MDL号: MFCD21091989
• PubChem SID: 162101930
• PubChem CID: 3065685

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.4061
• LogD (pH = 7.4): 5.4061
• Log P: 5.4061
• 摩尔折射率: 85.1149 cm^3
• 极化性: 36.69612 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 分配系数: 3.828

产品相关信息

• 纯度: 95%