5-Butylcyclohex-2-en-1-one;3-methyl-5-(2-methylpropyl)cyclohex-2-en-1-one

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5-Butylcyclohex-2-en-1-one;3-methyl-5-(2-methylpropyl)cyclohex-2-en-1-one
• 英文别名: 5-butylcyclohex-2-en-1-one;3-methyl-5-(2-methylpropyl)cyclohex-2-en-1-one
• 化学式: C21H34O2
• 分子量: 318.5
• InChiKey: CYTVWENTLPXHJA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.67
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

文献信息

• CONTROL AND REPELLENCY OF MOSQUITOES
  申请人：Bedoukian Research, Inc.

  公开号：EP2849564A1

  公开（公告）日：2015-03-25
• [EN] CONTROL AND REPELLENCY OF MOSQUITOES<br/>[FR] LUTTE CONTRE LES MOUSTIQUES ET RÉPULSION DES MOUSTIQUES
  申请人：BEDOUKIAN RES INC

  公开号：WO2013165477A1

  公开（公告）日：2013-11-07

  Control or repellency of mosquitoes is accomplished by bringing the insects into contact with at least one of the compounds of the structure (I): Formula (I) wherein R is selected from -OH, =O, -OC(O)R4, -OR6, -(OR)2, wherein each R6 is independently selected from an alkyl group containing from 1 to 4 carbon atoms and R4 is a branched or straight chain, saturated or unsaturated hydrocarbyl group with zero to two double bonds and from 1 to 15 carbon atoms; X is O or CH2, with the proviso that when X is O R can only be =O; each Z is independently selected from (CH) and (CH2); y is a numeral selected from 1 and 2; R1 is selected from H or a branched or straight chain, saturated or unsaturated hydrocarbyl group with zero to two double bonds and from 1 to 15 carbon atoms; R2 is selected from H and a branched or straight chain, saturated or unsaturated hydrocarbyl group with zero to three double bonds and from 1 to 15 carbon atoms; R3 is selected from the group consisting of H and a branched or straight chain, saturated or unsaturated hydrocarbyl group with zero to three double bonds and from 1 to 15 carbon atoms, -(CH2)nOH, -C(O)OR5, -CH2C(O)OR7, -CH2C(O)R8, -C(O)NR9R10, -CH2C(O)NR11R12 where each of R5, R7, R8, R9,R10, R11 and R12 is independently selected from H and a branched or straight chain, saturated or unsaturated hydrocarbyl group with zero to three double bonds and from 1 to 15 carbon atoms and n is an integer of from 1 to 12; the bond between the 2 and 3 positions in the ring structure may be a single or a double bond; and wherein the compounds of structure (I) contain from 11 to 20 total carbon atoms in the compounds, with the proviso that when R is =0, X is CH2, Z is CH2, y is 1 R2 is H, and R3 is CH2C(0)OR7 then the total number of carbon atoms in the compounds of structure (I) is from 15 to 20 carbon atoms, and when X is O and R is =O the total number of carbon atoms in the compounds of structure (I) is from 11 to 17 carbon atoms. The invention also includes optical isomers, diastereomers and enantiomers of the named structures. Thus, at all stereocenters where stereochemistry is not explicitly defined, all possible epimers are envisioned.