HRID111791
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
作为反应物
Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看条件与参与物IDENTITY
结构与身份
- 标准 SMILES
- COC(=O)CCC(=O)c1ccccc1
- InChIKey
- XVRCVKWYKYJEIG-UHFFFAOYSA-N
- 分子式
- C11H12O3
- 平均分子量
- 192.21 g/mol
- 单同位素质量
- 192.07864424
COMPUTED
结构计算性质
- XLogP
- 1.6
- 极性表面积
- 43.4 Ų
- 氢键供体
- 0
- 氢键受体
- 3
- 可旋转键
- 5
- 重原子
- 14
- 形式电荷
- 0
- 复杂度
- 205
ALIASES
名称与别名
25333-24-8Benzenebutanoic acid, gamma-oxo-, methyl esterDTXSID90179976RefChem:1078381DTXCID50102467Methyl 3-benzoylpropionateMethyl 4-oxo-4-phenylbutanoate3-Benzoylpropionic Acid Methyl EsterMFCD00014906Methyl 4-Oxo-4-phenylbutyrate4-Oxo-4-phenylbutyric Acid Methyl EsterPropionic acid, 3-benzoyl-, methyl esterBenzenebutanoic acid, .gamma.-oxo-, methyl esterMethyl 3-benzoylpropanoatemethyl 4-oxo-4-phenyl-butanoatemethyl-3-benzoylpropionateSCHEMBL135356TIMTEC-BB SBB008046XVRCVKWYKYJEIG-UHFFFAOYSA-Methyl 4-oxo-4-phenylbutanoate #
REACTIONS
参与反应
HRID113041
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
作为反应物
Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看条件与参与物HRID136369
Training data from https://doi.org/10.1039/C8SC04228D (9/10)
作为生成物
Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看条件与参与物HRID377949
uspto-grants-2000_02
作为生成物
uspto-grants-2000_02 · 10.6084/m9.figshare.5104873.v1 · US06028224
查看条件与参与物HRID584348
uspto-grants-2005_08
作为反应物
uspto-grants-2005_08 · 10.6084/m9.figshare.5104873.v1 · US06924300B2
查看条件与参与物HRID584385
uspto-grants-2005_08
作为反应物
uspto-grants-2005_08 · 10.6084/m9.figshare.5104873.v1 · US06924300B2
查看条件与参与物HRID584464
uspto-grants-2005_08
作为反应物
uspto-grants-2005_08 · 10.6084/m9.figshare.5104873.v1 · US06924300B2
查看条件与参与物HRID584473
uspto-grants-2005_08
作为反应物
uspto-grants-2005_08 · 10.6084/m9.figshare.5104873.v1 · US06924300B2
查看条件与参与物