3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propanoic acid

• ChemBase编号: 188756
• 分子式: C17H24O3
• 平均质量: 276.37066
• 单一同位素质量: 276.17254463
• SMILES: C(C1CC(OCC1)(C)C)(CC(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C17H24O3/c1-12-4-6-13(7-5-12)15(10-16(18)19)14-8-9-20-17(2,3)11-14/h4-7,14-15H,8-11H2,1-3H3,(H,18,19)
• InChIKey: SJEKEWDPPWCSOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propanoic acid
• IUPAC传统名: 3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propanoic acid

登记号

• PubChem SID: 164244666
• PubChem CID: 3129813

理论计算性质

• Acid pKa: 4.8263774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7056987
• LogD (pH = 7.4): 0.9330436
• Log P: 3.4622264
• 摩尔折射率: 79.3123 cm^3
• 极化性: 30.97841 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 4
• 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