HCID10057729

4-Pentynoic acid, 3,3-dimethyl-, ethyl ester

ethyl 3,3-dimethylpent-4-ynoate

C9H14O2154.21 g/molCAS 66476-86-6

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IDENTITY

结构与身份

标准SMILES: C#CC(C)(C)CC(=O)OCC
InChIKey: BHRNFDYQGXDOKF-UHFFFAOYSA-N
分子式: C9H14O2
平均分子量: 154.21 g/mol
单同位素质量: 154.09937969

COMPUTED

结构计算性质

已同步

XLogP: 1.9
极性表面积: 26.3 Å²
氢键供体: 0
氢键受体: 2
可旋转键: 5
重原子: 11
形式电荷: 0
复杂度: 183

ALIASES

名称与别名

共 9 条

66476-86-64-Pentynoic acid, 3,3-dimethyl-, ethyl esterRefChem:295390Ethyl 3,3-dimethylpent-4-ynoateethyl 3,3-dimethyl-4-pentynoateSCHEMBL1466765BHRNFDYQGXDOKF-UHFFFAOYSA-NDTXSID501255881DB-129875

REACTIONS

参与反应

7 条

uspto-grants-2014_01 · 10.6084/m9.figshare.5104873.v1 · US08623905B2

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Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D

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uspto-grants-2015_02 · 10.6084/m9.figshare.5104873.v1 · US08952050B2

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uspto-grants-2015_02 · 10.6084/m9.figshare.5104873.v1 · US08952049B2

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uspto-grants-2013_04 · 10.6084/m9.figshare.5104873.v1 · US08415387B2

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uspto-grants-2010_01 · 10.6084/m9.figshare.5104873.v1 · US07645789B2

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uspto-grants-2013_11 · 10.6084/m9.figshare.5104873.v1 · US08575209B2

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