Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看![Ethyl [3-(hydroxymethyl)phenoxy]acetate 分子结构式](/api/mol/18367402/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CCOC(=O)COc1cccc(CO)c1
- InChIKey
- DFFRTNMMPGOXDB-UHFFFAOYSA-N
- 分子式
- C11H14O4
- 平均分子量
- 210.23 g/mol
- 单同位素质量
- 210.08920892
COMPUTED
结构计算性质
- XLogP
- 1.2
- 极性表面积
- 55.8 Ų
- 氢键供体
- 1
- 氢键受体
- 4
- 可旋转键
- 6
- 重原子
- 15
- 形式电荷
- 0
- 复杂度
- 193
ALIASES
名称与别名
93306-78-6ethyl [3-(hydroxymethyl)phenoxy]acetateethyl 2-(3-(hydroxymethyl)phenoxy)acetate3-hydroxymethyl-1-ethoxycarbonylmethoxybenzeneSCHEMBL4432959DTXSID20593166DFFRTNMMPGOXDB-UHFFFAOYSA-Nethyl 3-(hydroxymethyl)phenoxyacetateAKOS000247299DB-088631
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
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uspto-grants-2001_10 · 10.6084/m9.figshare.5104873.v1 · US06300344B1
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Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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uspto-grants-1987_05 · 10.6084/m9.figshare.5104873.v1 · US04668698
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uspto-grants-1987_05 · 10.6084/m9.figshare.5104873.v1 · US04668698
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uspto-grants-2016_07 · 10.6084/m9.figshare.5104873.v1 · US09382188B2
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uspto-grants-1999_10 · 10.6084/m9.figshare.5104873.v1 · US05972965
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