2-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetic acid

• ChemBase编号: 119747
• 分子式: C13H14O5
• 平均质量: 250.24726
• 单一同位素质量: 250.08412355
• SMILES: c12c(C(=O)CC(O1)(C)C)ccc(c2)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C13H14O5/c1-13(2)6-10(14)9-4-3-8(5-11(9)18-13)17-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)
• InChIKey: JOJCMTSSOUZRSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetic acid
• IUPAC传统名: [(2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetic acid
• 别名: 2-((2,2-dimethyl-4-oxochroman-7-yl)oxy)acetic acid

登记号

• PubChem SID: 162108130
• PubChem CID: 2728595

理论计算性质

• Acid pKa: 3.2616498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.89015764
• LogD (pH = 7.4): -2.1049175
• Log P: 1.3290275
• 摩尔折射率: 62.6691 cm^3
• 极化性: 24.478228 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true