(2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

• ChemBase编号: 5545
• 分子式: C12H10O4
• 平均质量: 218.2054
• 单一同位素质量: 218.0579088
• SMILES: c1cccc(c1)C(=O)/C=C/C=C(/O)\C(=O)O
• Canonical SMILES: O=C(c1ccccc1)/C=C/C=C(\C(=O)O)/O
• InChI: InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8+
• InChIKey: RDRDHXDYMGUCKE-VCABWLAWSA-N

名称和登记号

名称

• IUPAC标准名: (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
• IUPAC传统名: (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
• 别名: (2E,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID; (2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID

登记号

• PubChem SID: 99444386; 99444385; 160968973
• PubChem CID: 5462192

理论计算性质

JChem

• Acid pKa: 3.4799635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28904665
• LogD (pH = 7.4): -1.6594152
• Log P: 1.7218827
• 摩尔折射率: 60.7101 cm^3
• 极化性: 22.097631 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.63
• LOG S: -2.78
• 溶解度: 3.59e-01 g/l

详细说明

DrugBank - DB07914

Drug information: experimental

DrugBank - DB07915

Drug information: experimental