5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxylic acid

• ChemBase编号: 306780
• 分子式: C10H10O4
• 平均质量: 194.184
• 单一同位素质量: 194.0579088
• SMILES: c1(oc(C#CC(O)(C)C)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C10H10O4/c1-10(2,13)6-5-7-3-4-8(14-7)9(11)12/h3-4,13H,1-2H3,(H,11,12)
• InChIKey: CIYFOZXWJAHTCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxylic acid
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxylic acid
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furoic acid; 5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoic acid

登记号

• MDL号: MFCD09802303

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3114529
• LogD (pH = 7.4): -2.4394605
• Log P: 1.0147225
• 摩尔折射率: 47.0874 cm^3
• 极化性: 18.341648 Å^3
• 极化表面积: 70.67 Å^2