93452-03-0 ((Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, (1R,2S)-rel-)

快速询单

结构式：

Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, (1R,2S)-rel-MOL文件

CAS号：

93452-03-0

英文名称：

Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, (1R,2S)-rel-

分子式：

C₁₃H₂₂O₃

分子量：

226.311984539032

Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, (1R,2S)-rel-(93452-03-0)名称与标识符

名称

英文别名：

Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, (1R,2S)-rel-;methyl 2-[(1R,2S)-3-oxo-2-pentylcyclopentyl]acetate;methyl (-)-(1S)-cis-3-oxo-2-pentyl-1-cyclopentaneacetate;93452-03-0;METHYL DIHYDROJASMONATE, CIS-(-)-;methyl (+)-cis-3-oxo-2-pentyl-1-cyclopentaneacetate;9MCB9AC6FY;Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, (1S-cis)-;CYCLOPENTANEACETIC ACID, 3-OXO-2-PENTYL-, METHYL ESTER, CIS-(+/-)-;cis-(-)-methyl dihydrojasmonate;Q27236499;methyl (+/-)-cis-3-oxo-2-pentyl-1-cyclopentaneacetate;09QT06BTKM;SCHEMBL7941061;151716-35-7;UNII-09QT06BTKM;methyl dihydroepijasmonate;DTXSID80164856;methyl (+/-)cis-3-oxo-2-pentyl-1-cyclopentaneacetate;FEMA No. 3408, (-)-cis-;CYCLOPENTANEACETIC ACID, 3-OXO-2-PENTYL-, METHYL ESTER, CIS-;methyl dihydrojasmonate (cis);rel-Methyl (1R,2S)-3-oxo-2-pentylcyclopentaneacetate;Methyl epi-dihydrojasmonate;(-)-cis-Methyl dihydrojasmonate;Methyl dihydrojasmonate, (-)-cis-;Methyl dihydrojasmonate, cis-(+/-)-;Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, (1S,2R)-;

标识符

InChIKey：

KVWWIYGFBYDJQC-MNOVXSKESA-N

Inchi：

1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1

SMILES：

[C@H]1(CC(OC)=O)CCC(=O)[C@H]1CCCCC

Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, (1R,2S)-rel-(93452-03-0)物化性质

计算特性

精确分子量 : 226.15689456Da
氢键供体数量 : 0
氢键受体数量 : 3
可旋转化学键数量 : 7
同位素质量 : 226.15689456Da
重原子数量 : 16
复杂度 : 248
同位素原子数量 : 0
确定原子立构中心数量 : 2
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） : 2.7
拓扑分子极性表面积 : 43.4Å²

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93452-03-0 ((Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, (1R,2S)-rel-)

Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, (1R,2S)-rel-(93452-03-0)名称与标识符

名称

标识符

Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, (1R,2S)-rel-(93452-03-0)物化性质

计算特性

Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, (1R,2S)-rel-(93452-03-0)相关文献

目录