3-chloro-2-(octadecanoyloxy)(2H5)propyl (9Z)-octadec-9-enoate

• ChemBase编号: 175862
• 分子式: C39H73ClO4
• 平均质量: 641.44752
• 单一同位素质量: 640.5197385
• SMILES: C(C(OC(=O)CCCCCCCCCCCCCCCCC)CCl)OC(=O)CCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)CCl
• InChI: InChI=1S/C39H73ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37H,3-16,18,20-36H2,1-2H3/b19-17-
• InChIKey: RDDRRJZMDSQIKB-ZPHPHTNESA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-(octadecanoyloxy)(^2H₅)propyl (9Z)-octadec-9-enoate
• IUPAC传统名: 3-chloro-2-(octadecanoyloxy)(^2H₅)propyl (9Z)-octadec-9-enoate
• 别名: rac 1-Oleoyl-2-stearoyl-3-chloropropanediol-d5

登记号

• PubChem SID: 164231772
• PubChem CID: 71751318

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 14.774038
• LogD (pH = 7.4): 14.774038
• Log P: 14.774038
• 摩尔折射率: 190.2705 cm^3
• 极化性: 75.66961 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 37
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Pale Yellow Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - O532902

Labelled 1-Oleoyl-2-stearoyl-3-chloropropanediol (O532900). New lipids in food protein hydrolyzates.