2-({[2-ethyl-6-(oxan-2-yloxy)hexyl]oxy}carbonyl)benzoic acid

• ChemBase编号: 174729
• 分子式: C21H30O6
• 平均质量: 378.4593
• 单一同位素质量: 378.20423868
• SMILES: c1ccc(c(c1)C(=O)OCC(CCCCOC1CCCCO1)CC)C(=O)O
• Canonical SMILES: CCC(COC(=O)c1ccccc1C(=O)O)CCCCOC1CCCCO1
• InChI: InChI=1S/C21H30O6/c1-2-16(9-5-7-13-25-19-12-6-8-14-26-19)15-27-21(24)18-11-4-3-10-17(18)20(22)23/h3-4,10-11,16,19H,2,5-9,12-15H2,1H3,(H,22,23)
• InChIKey: FBMJEFLVACGEPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-ethyl-6-(oxan-2-yloxy)hexyl]oxy}carbonyl)benzoic acid
• IUPAC传统名: 2-({[2-ethyl-6-(oxan-2-yloxy)hexyl]oxy}carbonyl)benzoic acid
• 别名: 1,2-Benzenedicarboxylic Acid Mono(2-ethyl-6-(tetrahydropyranoxy)hexyl) Ester; Mono(2-ethyl-6-(tetrahydropyranoxy)hexyl) Phthalate

登记号

• PubChem SID: 164230639
• PubChem CID: 71750792

理论计算性质

• Acid pKa: 3.0846758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.379079
• LogD (pH = 7.4): 1.3002644
• Log P: 4.763899
• 摩尔折射率: 102.2011 cm^3
• 极化性: 39.858616 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil