(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E)-octadec-9-enoate

• ChemBase编号: 175852
• 分子式: C24H44O4
• 平均质量: 396.60376
• 单一同位素质量: 396.32395989
• SMILES: C(=C\CCCCCCCC)/CCCCCCCC(=O)OCC1COC(O1)(C)C
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC1COC(O1)(C)C
• InChI: InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-20-22-21-27-24(2,3)28-22/h11-12,22H,4-10,13-21H2,1-3H3/b12-11+
• InChIKey: LEEQPXMGHNSQNP-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E)-octadec-9-enoate
• IUPAC传统名: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9E)-octadec-9-enoate
• 别名: (E)-9-Octadecenoic Acid (2,2-dimethyl-1,3-dioxolan-4-yl)methyl Ester; rac 1-Oleoyl-2,3-isopropylidieneglycerol

登记号

• PubChem SID: 164231762
• PubChem CID: 5371682

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.3116803
• LogD (pH = 7.4): 7.3116803
• Log P: 7.3116803
• 摩尔折射率: 116.6331 cm^3
• 极化性: 46.111446 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

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

详细说明

Toronto Research Chemicals - O530000

Glyceride structure ORD CD.