2-phenyl-1,3-dioxan-5-yl (9Z,12Z)-octadeca-9,12-dienoate

• ChemBase编号: 161599
• 分子式: C28H42O4
• 平均质量: 442.63068
• 单一同位素质量: 442.30830982
• SMILES: c1ccc(cc1)C1OCC(CO1)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1COC(OC1)c1ccccc1
• InChI: InChI=1S/C28H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)32-26-23-30-28(31-24-26)25-20-17-16-18-21-25/h6-7,9-10,16-18,20-21,26,28H,2-5,8,11-15,19,22-24H2,1H3/b7-6-,10-9-
• InChIKey: LMXAGBGXXBFGTC-HZJYTTRNSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1,3-dioxan-5-yl (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC传统名: 2-phenyl-1,3-dioxan-5-yl (9Z,12Z)-octadeca-9,12-dienoate
• 别名: 9,12-Octadecadienoic Acid 2-Phenyl-1,3-dioxan-5-yl Ester; Linoleic Acid 2-Phenyl-m-dioxan-5-yl Ester; 1,3-O-Benzylidene-2-linoleoyl-(rac)-glycerol

登记号

• PubChem SID: 162255734
• PubChem CID: 71313839

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 8.412414
• LogD (pH = 7.4): 8.412414
• Log P: 8.412414
• 摩尔折射率: 132.4263 cm^3
• 极化性: 51.786163 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 17
• 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: Colorless Oil