2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanoic acid

• ChemBase编号: 59861
• 分子式: C16H18O5
• 平均质量: 290.31112
• 单一同位素质量: 290.11542368
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)O)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)O)C
• InChI: InChI=1S/C16H18O5/c1-4-5-11-8-14(17)21-15-9(2)13(7-6-12(11)15)20-10(3)16(18)19/h6-8,10H,4-5H2,1-3H3,(H,18,19)
• InChIKey: CIESTRWQJLTKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanoic acid
• IUPAC传统名: 2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]propanoic acid; 2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanoic acid
• 别名: 2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanoic acid; 2-[(8-Methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]-propanoic acid; 2-((8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy)propanoic acid

登记号

• CAS号: 438027-08-8
• MDL号: MFCD02932373
• PubChem SID: 162064624
• PubChem CID: 3826456

理论计算性质

• Acid pKa: 3.3152108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2059788
• LogD (pH = 7.4): -0.048445337
• Log P: 3.3743892
• 摩尔折射率: 77.1155 cm^3
• 极化性: 29.731762 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

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