6-(heptadecyloxy)-1-hydroxynaphthalene-2-carboxylic acid

• ChemBase编号: 119133
• 分子式: C28H42O4
• 平均质量: 442.63068
• 单一同位素质量: 442.30830982
• SMILES: c1(c(c2c(cc1)cc(cc2)OCCCCCCCCCCCCCCCCC)O)C(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCOc1ccc2c(c1)ccc(c2O)C(=O)O
• InChI: InChI=1S/C28H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-32-24-18-20-25-23(22-24)17-19-26(27(25)29)28(30)31/h17-20,22,29H,2-16,21H2,1H3,(H,30,31)
• InChIKey: RGGSYEYHPYDYLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(heptadecyloxy)-1-hydroxynaphthalene-2-carboxylic acid
• IUPAC传统名: 6-(heptadecyloxy)-1-hydroxynaphthalene-2-carboxylic acid
• 别名: 6-(heptadecyloxy)-1-hydroxy-2-naphthoic acid

登记号

• PubChem SID: 162107329
• PubChem CID: 3470460

理论计算性质

• Acid pKa: 2.7027066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 7.1881957
• LogD (pH = 7.4): 6.4114327
• Log P: 9.91236
• 摩尔折射率: 131.8951 cm^3
• 极化性: 52.78124 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 18
• 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