1-{6-[2-(trimethylsilyl)ethynyl]-2H-1,3-benzodioxol-5-yl}prop-2-en-1-ol

• ChemBase编号: 179250
• 分子式: C15H18O3Si
• 平均质量: 274.38712
• 单一同位素质量: 274.10252097
• SMILES: c12c(cc(c(c1)C(C=C)O)C#C[Si](C)(C)C)OCO2
• Canonical SMILES: C=CC(c1cc2OCOc2cc1C#C[Si](C)(C)C)O
• InChI: InChI=1S/C15H18O3Si/c1-5-13(16)12-9-15-14(17-10-18-15)8-11(12)6-7-19(2,3)4/h5,8-9,13,16H,1,10H2,2-4H3
• InChIKey: CKVDPWDJSLHHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[2-(trimethylsilyl)ethynyl]-2H-1,3-benzodioxol-5-yl}prop-2-en-1-ol
• IUPAC传统名: 1-{6-[2-(trimethylsilyl)ethynyl]-2H-1,3-benzodioxol-5-yl}prop-2-en-1-ol
• 别名: 6-[2(Trimethylsilyl)-1-ethynyl]-1,3-benzodioxole-5-(2-propen-1-ol); 6-[2(Trimethylsilyl)-1-ethynyl]-1,3-benzodioxole-5-vinylmethanol

登记号

• PubChem SID: 164235160
• PubChem CID: 71752837

理论计算性质

• Acid pKa: 13.915381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.706
• LogD (pH = 7.4): 3.7059999
• Log P: 3.706
• 摩尔折射率: 67.7103 cm^3
• 极化性: 29.719664 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T796810

A TMS-alkyne substituted benzodioxole derivative.