2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid

• ChemBase编号: 59843
• 分子式: C16H16O5
• 平均质量: 288.29524
• 单一同位素质量: 288.09977361
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)O
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C16H16O5/c1-9(2)8-20-11-4-5-12-10(3)13(7-15(17)18)16(19)21-14(12)6-11/h4-6H,1,7-8H2,2-3H3,(H,17,18)
• InChIKey: SGOMJVLXOVSUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid
• IUPAC传统名: {4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetic acid
• 别名: 2-(4-methyl-7-((2-methylallyl)oxy)-2-oxo-2H-chromen-3-yl)acetic acid; {4-Methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid

登记号

• MDL号: MFCD08282650
• PubChem SID: 162064606
• PubChem CID: 8022446

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 3.4594176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38891733
• LogD (pH = 7.4): -0.9675415
• Log P: 2.4195714
• 摩尔折射率: 76.362 cm^3
• 极化性: 29.558258 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 5

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds