{[(1Z)-2-hydroxy-3-oxohex-1-en-1-yl]oxy}phosphonic acid

• ChemBase编号: 4536
• 分子式: C6H11O6P
• 平均质量: 210.121701
• 单一同位素质量: 210.0293247
• SMILES: CCCC(=O)/C(=C/OP(=O)(O)O)/O
• Canonical SMILES: CCCC(=O)/C(=C/OP(=O)(O)O)/O
• InChI: InChI=1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-
• InChIKey: HEBDCWKDNSCZMW-XQRVVYSFSA-N

名称和登记号

名称

• IUPAC标准名: {[(1Z)-2-hydroxy-3-oxohex-1-en-1-yl]oxy}phosphonic acid
• IUPAC传统名: [(1Z)-2-hydroxy-3-oxohex-1-en-1-yl]oxyphosphonic acid
• 别名: (1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE

登记号

• PubChem SID: 99443352; 160967968
• PubChem CID: 46937032

理论计算性质

JChem

• Acid pKa: 1.364788
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1751883
• LogD (pH = 7.4): -3.1907828
• Log P: 0.24474204
• 摩尔折射率: 44.8884 cm^3
• 极化性: 17.427624 Å^3
• 极化表面积: 104.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.29
• LOG S: -1.41
• 溶解度: 8.11e+00 g/l

详细说明

DrugBank - DB06881

Drug information: experimental