HCID107205

1,3-Cyclohexanedicarboxylic acid

cyclohexane-1,3-dicarboxylic acid

C8H12O4172.18 g/molCAS 3971-31-1

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IDENTITY

结构与身份

标准SMILES: O=C(O)C1CCCC(C(=O)O)C1
InChIKey: XBZSBBLNHFMTEB-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

等待补全

XLogP: 0.7
极性表面积: 74.6 Å²
氢键供体: 2
氢键受体: 4
可旋转键: 2
重原子: 12
形式电荷: 0
复杂度: 179

物化、安全与法规信息正在同步。

ALIASES

名称与别名

共 44 条

1,3-Cyclohexanedicarboxylic acidcyclohexane-1,3-dicarboxylic acidUNII-8DAS52OH658DAS52OH65DTXSID70883923hexahydroisophthalic acidRefChem:72546DTXCID0010234033-CARBOXYCYCLOHEXANECARBOXYLIC ACID1,3-BENZENEDICARBOXYLIC ACID, HEXAHYDRO-1,3-CYCLOHEXANEDICARBOXYLIC ACID (CIS-AND TRANS-MIXTURE)629-360-2A MIXTURE OF: CIS-1,3-CYCLOHEXANEDICARBOXYLIC ACID; TRANS-1,3-CYCLOHEXANEDICARBOXYLICACIDXBZSBBLNHFMTEB-UHFFFAOYSA-N3971-31-1MFCD001344111,3-cyclohexanedicarboxylicSCHEMBL35888SCHEMBL5966217SCHEMBL21085116

REACTIONS

相关反应

15 条

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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uspto-grants-2001_04 · 10.6084/m9.figshare.5104873.v1 · US06210956B1

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uspto-grants-2004_06 · 10.6084/m9.figshare.5104873.v1 · US06743794B2

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uspto-grants-2004_06 · 10.6084/m9.figshare.5104873.v1 · US06743794B2

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uspto-grants-2004_06 · 10.6084/m9.figshare.5104873.v1 · US06743794B2

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uspto-grants-2004_06 · 10.6084/m9.figshare.5104873.v1 · US06743794B2

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uspto-grants-2000_02 · 10.6084/m9.figshare.5104873.v1 · US06028213

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Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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