diethyl 2-ethyl-2-(3-methylbuten-2-yl)malonate | 92371-63-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: diethyl 2-ethyl-2-(3-methylbuten-2-yl)malonate
• 英文别名: (3,3-Dimethyl-allyl)-ethylmalonsaeure-diethylester；ethyl-(3-methyl-but-2-enyl)-malonic acid diethyl ester；Aethyl-(3-methyl-but-2-enyl)-malonsaeure-diaethylester；Diethyl 2-ethyl-2-(3-methylbut-2-enyl)propanedioate；diethyl 2-ethyl-2-(3-methylbut-2-enyl)propanedioate
• CAS: 92371-63-6
• 化学式: C₁₄H₂₄O₄
• mdl: MFCD26276085
• 分子量: 256.342
• InChiKey: XBQPUHLDGYFQIQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  18
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.714
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  diethyl 2-ethyl-2-(3-methylbuten-2-yl)malonate 在 sodium ethanolate 、 N-甲基脲 作用下， 生成 5-乙基-1-甲基-5-(3-甲基-2-丁烯基)-2,4,6(1H,3H,5H)-嘧啶三酮
  参考文献：
  名称：

  Allais; Mathieu, Annales Pharmaceutiques Francaises, 1951, vol. 9, p. 275,281

  摘要：

  DOI：
• 作为产物：
  描述：

  乙基丙二酸二乙酯 、 1-溴-3-甲基-2-丁烯 在 乙醇 、 sodium ethanolate 作用下， 生成 diethyl 2-ethyl-2-(3-methylbuten-2-yl)malonate
  参考文献：
  名称：

  Barbiturates Containing the 3-Methyl-2-butenyl Group

  摘要：

  DOI：

  10.1021/ja01165a550

文献信息

• Akhnazaryan,A.A. et al., Journal of general chemistry of the USSR, 1964, vol. 34, p. 1417 - 1422
  作者：Akhnazaryan,A.A. et al.

  DOI：——

  日期：——
• Randad, R. S.; Kulkarni, G. H., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1985, vol. 24, p. 1085 - 1087
  作者：Randad, R. S.、Kulkarni, G. H.

  DOI：——

  日期：——
• Competition between two metabolic pathways: oxidation and desulfuration in the thiobarbiturate series
  作者：A Yebga、S Ménager、P Vérité、C Combet Farnoux、O Lafont

  DOI：10.1016/0223-5234(96)88296-1

  日期：1995.1

  In order to study the competition between hepatic hydroxylation and desulfuration in the thiobarbiturate series, two compounds bearing a branched side chain with a tertiary carbon atom in position omega-1 were administered to rats over about one week, Urine and faeces were collected and extracted. The metabolites isolated were identified. It was shown that desulfuration was not the major metabolic pathway, and that, when it took place, it remained a minor process and was accompanied by gamma-hydroxylation into a tertiary alcohol.
• Barbiturates Containing the 3-Methyl-2-butenyl Group
  作者：Henry Walton、John Doczi、John A. King

  DOI：10.1021/ja01165a550

  日期：1950.9
• Allais; Mathieu, Annales Pharmaceutiques Francaises, 1951, vol. 9, p. 275,281
  作者：Allais、Mathieu

  DOI：——

  日期：——