(3R)-3-hydroxytetradecanoic acid

• ChemBase编号: 2485
• 分子式: C14H28O3
• 平均质量: 244.37032
• 单一同位素质量: 244.20384476
• SMILES: C(=O)(C[C@@H](CCCCCCCCCCC)O)O
• Canonical SMILES: CCCCCCCCCCC[C@H](CC(=O)O)O
• InChI: InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1
• InChIKey: ATRNZOYKSNPPBF-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-hydroxytetradecanoic acid
• IUPAC传统名: (R)-3-hydroxymyristic acid; 3-hydroxy-tetradecanoic acid
• 别名: 3-Hydroxy-Myristic Acid; (R)-3-Hydroxytetradecanoic Acid; (3R)-3-Hydroxy-tetradecanoic Acid; D-3-Hydroxytetradecanoic Acid; (R)-3-Hydroxy Myristic Acid

登记号

• CAS号: 28715-21-1
• PubChem SID: 160965935; 46505492
• PubChem CID: 5288266

理论计算性质

JChem

• Acid pKa: 4.67185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2492006
• LogD (pH = 7.4): 1.4713851
• Log P: 4.1366343
• 摩尔折射率: 69.3971 cm^3
• 极化性: 27.644499 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.69
• LOG S: -3.91
• 溶解度: 2.99e-02 g/l

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ether; Ethyl Acetate
• 外观: White Powder
• 熔点: 71-72°C

安全信息

• 保存条件: Refrigerator

详细说明

DrugBank - DB02767

Drug information: experimental

Toronto Research Chemicals - H948505

One of two major component of bacterial Lipid A .

参考文献

• Jenske, R., et al.: J. Agric. Food Chem., 56, 11578 (2008)
• Six, D., et al.: Biochem., 47, 8623 (2008)