1562-13-6 ((Dodecanoic acid,4,5-bis[(acetyloxy)methyl]-2-methyl-3-pyridinyl ester)

CAS号:
1562-13-6
英文名称:
Dodecanoic acid,4,5-bis[(acetyloxy)methyl]-2-methyl-3-pyridinyl ester
分子式:
C24H37NO6
分子量:
435.553687810898

Dodecanoic acid,4,5-bis[(acetyloxy)methyl]-2-methyl-3-pyridinyl ester(1562-13-6)名称与标识符

名称

英文别名:
Dodecanoic acid,4,5-bis[(acetyloxy)methyl]-2-methyl-3-pyridinyl ester;2-Methyl-3-lauroyloxy-4,5-diacetoxymethylpyridine;3-Lauroyloxy-2-picoline-4,5-dimethanol Diacetate;3-O-Lauroylpyridoxol Diacetate;5-Lauroyloxy-6-methyl-3,4-pyridinedimethanol Diacetate;Dodecanoi<wbr>;Epixine;Lauric Acid Ester with Pyridoxol Diacetate (Ester);Rosamit;L 3763;LAURIC ACID, 4,5-BIS(HYDROXYMETHYL)-2-METHYL-3-PYRIDYL ESTER, DIACETATE;4,5-Bis(acetoxymethyl)-2-methyl-3-pyridyl laurat;Q27279303;SCHEMBL668958;DODECANOIC ACID, 4,5-BIS((ACETYLOXY)METHYL)-2-METHYL-3-PYRIDINYL ESTER;Pyridoxol-3-laurat-4',5'-diacetat;PYRIDOXOL, 3,4-DIACETATE 5-LAURATE;DTXSID801187459;Pyridoxin-4',5'-diacetat-3-laurat;3-O-Lauroylpyridoxol-di-essigsaeureester;3-O-Lauroylpyridoxol-4,5-diacetat;GVF5Z885KZ;4,5-Bis[(acetyloxy)methyl]-2-methyl-3-pyridinyl dodecanoate;L-3763;UNII-GVF5Z885KZ;2-Methyl-3-didecanoyloxy-4,5-bis(acetoxymethyl)pyridin;3-O-LAUROYLPYRIDOXOL DIACETATE [MI];1562-13-6;

标识符

InChIKey:
QPMYZGDVKZVLDG-UHFFFAOYSA-N
Inchi:
1S/C24H37NO6/c1-5-6-7-8-9-10-11-12-13-14-23(28)31-24-18(2)25-15-21(16-29-19(3)26)22(24)17-30-20(4)27/h15H,5-14,16-17H2,1-4H3
SMILES:
O(C1C(C)=NC=C(COC(C)=O)C=1COC(C)=O)C(CCCCCCCCCCC)=O

Dodecanoic acid,4,5-bis[(acetyloxy)methyl]-2-methyl-3-pyridinyl ester(1562-13-6)物化性质

实验特性

  • PSA : 91.79

计算特性

  • 精确分子量 : 435.26221
  • 氢键供体数量 : 0
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 18
  • 同位素质量 : 435.26208790g/mol
  • 重原子数量 : 31
  • 复杂度 : 538
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 5.5
  • 拓扑分子极性表面积 : 91.8Ų