2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetic acid

• ChemBase编号: 59850
• 分子式: C16H18O5
• 平均质量: 290.31112
• 单一同位素质量: 290.11542368
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)O)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)O)cc(c2)C
• InChI: InChI=1S/C16H18O5/c1-3-4-5-11-8-15(19)21-13-7-10(2)6-12(16(11)13)20-9-14(17)18/h6-8H,3-5,9H2,1-2H3,(H,17,18)
• InChIKey: RDQWGNDMRXGESG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetic acid
• IUPAC传统名: [(4-butyl-7-methyl-2-oxochromen-5-yl)oxy]acetic acid
• 别名: [(4-Butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]-acetic acid; 2-((4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy)acetic acid

登记号

• MDL号: MFCD03848269
• PubChem SID: 162064613
• PubChem CID: 663020

理论计算性质

• Acid pKa: 3.4478886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2084801
• LogD (pH = 7.4): -0.14011043
• Log P: 3.2501936
• 摩尔折射率: 77.2226 cm^3
• 极化性: 29.731968 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 6
• 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