(Z)-3-(2,2-Dimethyl-propionyl)-4-hydroxy-5,5-dimethyl-2-oxo-hex-3-enoic acid | 135510-67-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: (Z)-3-(2,2-Dimethyl-propionyl)-4-hydroxy-5,5-dimethyl-2-oxo-hex-3-enoic acid
• CAS: 135510-67-7
• 化学式: C₁₃H₂₀O₅
• 分子量: 256.299
• InChiKey: GZUHLLQJCQVLIB-VQHVLOKHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.11
• 重原子数：
  18.0
• 可旋转键数：
  3.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  91.67
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (Z)-3-(2,2-Dimethyl-propionyl)-4-hydroxy-5,5-dimethyl-2-oxo-hex-3-enoic acid 以98%的产率得到5-tert-butyl-4-pivaloyl-2,3-dihydrofuran-2,3-dione
  参考文献：
  名称：

  On the Reaction of 2,2,6,6-Tetramethyl-3,5-heptanedione ("Dipivaloylmethane") with Oxalyl Chloride

  摘要：

  Refluxing of dipivaloylmethane (1) in an excess of oxalyl chloride gives a mixture containing the 5-chloro-furanone derivatives (2), (3), and (4), which then can be completely converted into the 5-tert-butyl-4-pivaloylfuran-2,3-dione (5). Compounds (2-5) are hydrolyzed to the carboxylic acid (6), which in reverse is easily recyclized to 5.

  DOI：

  10.3987/com-91-5679
• 作为产物：
  描述：

  bis[5-tert-butyl-5-chloro-4-(2,2-dimethylpropanoyl)-2-oxofuran-3-yl] oxalate 在 水 作用下， 以 丙酮 为溶剂， 反应 24.0h， 以76%的产率得到(Z)-3-(2,2-Dimethyl-propionyl)-4-hydroxy-5,5-dimethyl-2-oxo-hex-3-enoic acid
  参考文献：
  名称：

  On the Reaction of 2,2,6,6-Tetramethyl-3,5-heptanedione ("Dipivaloylmethane") with Oxalyl Chloride

  摘要：

  Refluxing of dipivaloylmethane (1) in an excess of oxalyl chloride gives a mixture containing the 5-chloro-furanone derivatives (2), (3), and (4), which then can be completely converted into the 5-tert-butyl-4-pivaloylfuran-2,3-dione (5). Compounds (2-5) are hydrolyzed to the carboxylic acid (6), which in reverse is easily recyclized to 5.

  DOI：

  10.3987/com-91-5679