2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid

• ChemBase编号: 59829
• 分子式: C20H26O5
• 平均质量: 346.41744
• 单一同位素质量: 346.17802393
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)O)C)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)O)C
• InChI: InChI=1S/C20H26O5/c1-5-6-7-8-9-16-12(2)15-10-11-17(24-14(4)19(21)22)13(3)18(15)25-20(16)23/h10-11,14H,5-9H2,1-4H3,(H,21,22)
• InChIKey: LSTHDERFUSCPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid
• IUPAC传统名: 2-[(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]propanoic acid
• 别名: 2-((3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy)propanoic acid; 2-[(3-Hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)-oxy]propanoic acid

登记号

• MDL号: MFCD03016391
• PubChem SID: 162064592
• PubChem CID: 16394753

理论计算性质

• Acid pKa: 3.31385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.933942
• LogD (pH = 7.4): 1.6805153
• Log P: 5.103646
• 摩尔折射率: 95.2756 cm^3
• 极化性: 37.075005 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

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