ethyl 3-oxo(5,5,5-2H3)pentanoate

• ChemBase编号: 168710
• 分子式: C7H12O3
• 平均质量: 144.16838
• 单一同位素质量: 144.07864424
• SMILES: C(C(=O)CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CC(=O)CC
• InChI: InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3
• InChIKey: UDRCONFHWYGWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-oxo(5,5,5-^2H₃)pentanoate
• IUPAC传统名: ethyl 3-oxo(5,5,5-^2H₃)pentanoate
• 别名: 3-Oxopentanoic Acid Ethyl Ester; 3-Oxovaleric Acid Ethyl Ester; Ethyl 3-Ketopentanoate; Ethyl 3-Oxopentanoate; Ethyl 3-Oxovalerate; Ethyl Propanoylacetate; Ethyl Propioacetate; Ethyl .beta.-oxovalerate; NSC 7251; NSC 78662; Propionylacetic Acid Ethyl Ester; Ethyl Propionylacetate-d3

登记号

• PubChem SID: 162262842
• PubChem CID: 71316653

理论计算性质

• Acid pKa: 9.953816
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4350642
• LogD (pH = 7.4): 1.4338686
• Log P: 1.2017461
• 摩尔折射率: 36.6835 cm^3
• 极化性: 14.501429 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E925397

An intermediate of Rosuvastatin (R700502).