4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enoic acid

• ChemBase编号: 86155
• 分子式: C15H18O6
• 平均质量: 294.29982
• 单一同位素质量: 294.1103383
• SMILES: O=C(CCC(=O)/C=C/c1cc(c(c(c1)OC)OC)OC)O
• Canonical SMILES: COc1cc(/C=C/C(=O)CCC(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C15H18O6/c1-19-12-8-10(9-13(20-2)15(12)21-3)4-5-11(16)6-7-14(17)18/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)
• InChIKey: IBDNICSGQUPIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enoic acid
• IUPAC传统名: 4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enoic acid
• 别名: 4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enoic acid

登记号

• MDL号: MFCD00221032
• PubChem SID: 162073271
• PubChem CID: 6068741

理论计算性质

• Acid pKa: 3.4727492
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20029664
• LogD (pH = 7.4): -1.5657854
• Log P: 1.8175608
• 摩尔折射率: 76.8939 cm^3
• 极化性: 29.409542 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true