1,4-diethyl 2-(2-nitropropan-2-yl)butanedioate

• ChemBase编号: 112556
• 分子式: C11H19NO6
• 平均质量: 261.27166
• 单一同位素质量: 261.12123733
• SMILES: CCOC(=O)CC(C(=O)OCC)C(C)(C)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)CC(C([N+](=O)[O-])(C)C)C(=O)OCC
• InChI: InChI=1S/C11H19NO6/c1-5-17-9(13)7-8(10(14)18-6-2)11(3,4)12(15)16/h8H,5-7H2,1-4H3
• InChIKey: AVAOKNUHHQQNSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-diethyl 2-(2-nitropropan-2-yl)butanedioate
• IUPAC传统名: 1,4-diethyl 2-(2-nitropropan-2-yl)butanedioate
• 别名: DIETHYL-3-METHYL-3-NITRO-1,2-BUTANE DICARBOXYLATE

登记号

• PubChem SID: 162106699
• PubChem CID: 44135526

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1043996
• LogD (pH = 7.4): 1.1043996
• Log P: 1.1043996
• 摩尔折射率: 62.3049 cm^3
• 极化性: 24.595303 Å^3
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05224611

MP Biomedicals Rare Chemical collection