HCID84313

Oct-4-enedioic acid

C8H12O4172.18 g/molCAS 14277-16-8

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IDENTITY

结构与身份

标准SMILES: O=C(O)CCC=CCCC(=O)O
InChIKey: LQVYKEXVMZXOAH-UHFFFAOYSA-N
分子式: C8H12O4
平均分子量: 172.18 g/mol
单同位素质量: 172.07355886

COMPUTED

结构计算性质

已同步

XLogP: 0.5
极性表面积: 74.6 Å²
氢键供体: 2
氢键受体: 4
可旋转键: 6
重原子: 12
形式电荷: 0
复杂度: 163

ALIASES

名称与别名

共 14 条

Oct-4-enedioic acid14277-16-8EINECS 238-171-0DTXSID50931638RefChem:167538DTXCID201360344238-171-0trans-4-octene-1,8-dioicacid4-octenedioic acidoct-4-ene-1,8-dioic acidSCHEMBL176453SCHEMBL7645691DB-321313NS00053856

REACTIONS

参与反应

8 条

uspto-grants-2004_03 · 10.6084/m9.figshare.5104873.v1 · US06713464B1

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Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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uspto-grants-2011_07 · 10.6084/m9.figshare.5104873.v1 · US07985772B2

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Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

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uspto-grants-2007_06 · 10.6084/m9.figshare.5104873.v1 · US07230030B2

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uspto-grants-2012_12 · 10.6084/m9.figshare.5104873.v1 · US08338478B2

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uspto-grants-2010_12 · 10.6084/m9.figshare.5104873.v1 · US07855230B2

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