4-[(heptadecafluorooctyl)oxy]-4-oxobut-2-enoic acid

• ChemBase编号: 93061
• 分子式: C12H3F17O4
• 平均质量: 534.1226744
• 单一同位素质量: 533.97598832
• SMILES: FC(C(C(C(C(C(C(C(OC(=O)/C=C/C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)/C=C/C(=O)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H3F17O4/c13-5(14,7(17,18)9(21,22)11(25,26)27)6(15,16)8(19,20)10(23,24)12(28,29)33-4(32)2-1-3(30)31/h1-2H,(H,30,31)
• InChIKey: BUEDFFYOKTZGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(heptadecafluorooctyl)oxy]-4-oxobut-2-enoic acid
• IUPAC传统名: 4-[(heptadecafluorooctyl)oxy]-4-oxobut-2-enoic acid
• 别名: mono-Perfluorooctyl maleate

登记号

• MDL号: MFCD00080616
• PubChem SID: 162079759
• PubChem CID: 5708698

理论计算性质

• Acid pKa: 1.459069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9325016
• LogD (pH = 7.4): 2.817617
• Log P: 6.345404
• 摩尔折射率: 63.3993 cm^3
• 极化性: 24.275509 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant