ethyl 3-hydroxy-2-propylpent-4-enoate

• ChemBase编号: 171233
• 分子式: C10H18O3
• 平均质量: 186.24812
• 单一同位素质量: 186.12559444
• SMILES: C=CC(C(C(=O)OCC)CCC)O
• Canonical SMILES: CCCC(C(C=C)O)C(=O)OCC
• InChI: InChI=1S/C10H18O3/c1-4-7-8(9(11)5-2)10(12)13-6-3/h5,8-9,11H,2,4,6-7H2,1,3H3
• InChIKey: PMLDEXGHONSIST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-hydroxy-2-propylpent-4-enoate
• IUPAC传统名: ethyl 3-hydroxy-2-propylpent-4-enoate
• 别名: Ethyl 2-Propyl-3-hydroxy-4-pentenoate; 3-Hydroxy-2-propyl-4-pentenoic Acid Ethyl Ester(Mixture of diastereomers)

登记号

• CAS号: 96107-27-6
• PubChem SID: 164227143
• PubChem CID: 46783608

理论计算性质

• Acid pKa: 14.344547
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9222615
• LogD (pH = 7.4): 1.9222615
• Log P: 1.9222615
• 摩尔折射率: 51.1724 cm^3
• 极化性: 20.296568 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - H952630

Intermediate in the preparation of Valproic acid metabolites

参考文献

• Lee, R., et al.: J. Pharm. Sci., 78, 667 (1989)