1-chloro-3-hydroxy(2H5)propan-2-yl tetradecanoate

• ChemBase编号: 174891
• 分子式: C17H33ClO3
• 平均质量: 320.89512
• 单一同位素质量: 320.2118226
• SMILES: C(C(OC(=O)CCCCCCCCCCCCC)CCl)O
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OC(CCl)CO
• InChI: InChI=1S/C17H33ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-16(14-18)15-19/h16,19H,2-15H2,1H3
• InChIKey: DWUKGWYRAJZVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-chloro-3-hydroxy(^2H₅)propan-2-yl tetradecanoate
• IUPAC传统名: 1-chloro-3-hydroxy(^2H₅)propan-2-yl tetradecanoate
• 别名: Tetradecanoic Acid 3-Chloro-2-hydroxypropyl Ester-d5; Tetradecanoic Acid 2-Chloro-1-(hydroxymethyl)ethyl-d5 Ester; rac 2-Myristoyl-3-chloropropanediol-d5, 95%

登记号

• CAS号: 1330056-39-7
• PubChem SID: 164230801
• PubChem CID: 71750880

理论计算性质

• Acid pKa: 14.613432
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.5474944
• LogD (pH = 7.4): 5.5474944
• Log P: 5.5474944
• 摩尔折射率: 87.9565 cm^3
• 极化性: 35.242558 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false