4-[(heptadecafluorooctyl)oxy]-2-methylidene-4-oxobutanoic acid

• ChemBase编号: 93119
• 分子式: C13H5F17O4
• 平均质量: 548.1492544
• 单一同位素质量: 547.99163838
• SMILES: O(C(=O)CC(=C)C(=O)O)C(C(F)(F)C(F)(C(F)(F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)F)(F)F
• Canonical SMILES: O=C(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)CC(=C)C(=O)O
• InChI: InChI=1S/C13H5F17O4/c1-3(5(32)33)2-4(31)34-13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h1-2H2,(H,32,33)
• InChIKey: OHNVFWYDJQNNQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(heptadecafluorooctyl)oxy]-2-methylidene-4-oxobutanoic acid
• IUPAC传统名: 4-[(heptadecafluorooctyl)oxy]-2-methylidene-4-oxobutanoic acid
• 别名: 4-Perfluorooctyl 2-methylenesuccinate; 2-Methylene-4-oxo-4-[(perfluorooctyl)oxy]butanoic acid

登记号

• CAS号: 230295-05-3
• MDL号: MFCD00080741
• PubChem SID: 162079804
• PubChem CID: 2776314

理论计算性质

• Acid pKa: 2.6998572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4792469
• LogD (pH = 7.4): 2.7047029
• Log P: 6.20581
• 摩尔折射率: 66.7072 cm^3
• 极化性: 25.885029 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant