3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoic acid

• ChemBase编号: 119435
• 分子式: C14H14O5
• 平均质量: 262.25796
• 单一同位素质量: 262.08412355
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C14H14O5/c1-7-9-3-5-11(15)8(2)13(9)19-14(18)10(7)4-6-12(16)17/h3,5,15H,4,6H2,1-2H3,(H,16,17)
• InChIKey: OUROTNVDKVPWEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoic acid
• IUPAC传统名: 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoic acid
• 别名: 3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoic acid

登记号

• PubChem SID: 162107591
• PubChem CID: 5400866

理论计算性质

• Acid pKa: 3.8091102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5628587
• LogD (pH = 7.4): -1.0615754
• Log P: 2.2570562
• 摩尔折射率: 68.0772 cm^3
• 极化性: 25.999727 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds