(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate

• ChemBase编号: 172321
• 分子式: C24H42O4
• 平均质量: 394.58788
• 单一同位素质量: 394.30830982
• SMILES: C1(OCC(O1)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(C)C
• Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1COC(O1)(C)C
• InChI: InChI=1S/C24H42O4/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/h8-9,11-12,22H,4-7,10,13-21H2,1-3H3/b9-8-,12-11-
• InChIKey: OGLQRMONVRWDKV-MURFETPASA-N

名称和登记号

名称

• IUPAC标准名: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC传统名: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
• 别名: 9,12-Octadecadienoic Acid (9Z,12Z)-(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl Ester; 1-Linoleoyl-2,3-isopropylidene-rac-glycerol

登记号

• CAS号: 127592-95-4
• PubChem SID: 164228231
• PubChem CID: 71749805

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.9497585
• LogD (pH = 7.4): 6.9497585
• Log P: 6.9497585
• 摩尔折射率: 117.7497 cm^3
• 极化性: 45.87156 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

• 外观: Pale Yellow Solid

参考文献

• Baba, N., et al.: Biosci., Biotechnol., Biochem., 58, 1547 (1994)