2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid

• ChemBase编号: 119707
• 分子式: C17H18O5
• 平均质量: 302.32182
• 单一同位素质量: 302.11542368
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)O)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)O
• InChI: InChI=1S/C17H18O5/c1-9(2)8-21-13-5-10(3)6-14-16(13)11(4)12(7-15(18)19)17(20)22-14/h5-6H,1,7-8H2,2-4H3,(H,18,19)
• InChIKey: SRBOONZYUSJNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid
• IUPAC传统名: {4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetic acid
• 别名: 2-(4,7-dimethyl-5-((2-methylallyl)oxy)-2-oxo-2H-chromen-3-yl)acetic acid

登记号

• PubChem SID: 162107746
• PubChem CID: 2963552

理论计算性质

• Acid pKa: 3.7300353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1632048
• LogD (pH = 7.4): -0.36012936
• Log P: 2.932993
• 摩尔折射率: 81.4032 cm^3
• 极化性: 31.320383 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

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds