5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid

• ChemBase编号: 188791
• 分子式: C17H16O6
• 平均质量: 316.30534
• 单一同位素质量: 316.09468823
• SMILES: c1(c(c(cc(c1)Cc1cc(c(c(c1)C)O)C(=O)O)C)O)C(=O)O
• Canonical SMILES: Cc1cc(Cc2cc(C)c(c(c2)C(=O)O)O)cc(c1O)C(=O)O
• InChI: InChI=1S/C17H16O6/c1-8-3-10(6-12(14(8)18)16(20)21)5-11-4-9(2)15(19)13(7-11)17(22)23/h3-4,6-7,18-19H,5H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: UPLNCYRSCVJILM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid
• IUPAC传统名: 5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid

登记号

• PubChem SID: 164244701
• PubChem CID: 17413

理论计算性质

• Acid pKa: 2.4733734
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.22616129
• LogD (pH = 7.4): -1.8920717
• Log P: 5.099918
• 摩尔折射率: 84.3518 cm^3
• 极化性: 31.147087 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds