(3R)-3-(2H3)methylheptanoic acid

• ChemBase编号: 173758
• 分子式: C8H16O2
• 平均质量: 144.21144
• 单一同位素质量: 144.11502975
• SMILES: OC(=O)C[C@@H](CCCC)C
• Canonical SMILES: CCCC[C@H](CC(=O)O)C
• InChI: InChI=1S/C8H16O2/c1-3-4-5-7(2)6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m1/s1
• InChIKey: DVESMWJFKVAFSP-SSDOTTSWSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-(^2H₃)methylheptanoic acid
• IUPAC传统名: (3R)-3-(^2H₃)methylheptanoic acid
• 别名: (S)-(-)-3-Methylheptanoic Acid-d3; (S)-3-Methyl-heptanoic Acid-d3; (S)-3-Methylheptanoic Acid-d3

登记号

• PubChem SID: 164229668
• PubChem CID: 71750368

理论计算性质

• Acid pKa: 5.1892667
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.059132
• LogD (pH = 7.4): 0.3494477
• Log P: 2.5424838
• 摩尔折射率: 40.2232 cm^3
• 极化性: 15.977569 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol

详细说明

Toronto Research Chemicals - M311937

Intermediate in the preparation of Prostaglandin derivatives.

参考文献

• Tanaka, T., et al.: Chem. Pharm. Bull., 33, 2359 (1985)