3-(2,2-dimethyloxan-4-yl)-6-methylheptanoic acid

• ChemBase编号: 119505
• 分子式: C15H28O3
• 平均质量: 256.38102
• 单一同位素质量: 256.20384476
• SMILES: C(=O)(CC(C1CC(OCC1)(C)C)CCC(C)C)O
• Canonical SMILES: CC(CCC(C1CCOC(C1)(C)C)CC(=O)O)C
• InChI: InChI=1S/C15H28O3/c1-11(2)5-6-12(9-14(16)17)13-7-8-18-15(3,4)10-13/h11-13H,5-10H2,1-4H3,(H,16,17)
• InChIKey: CGFDHQZQOJIQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-6-methylheptanoic acid
• IUPAC传统名: 3-(2,2-dimethyloxan-4-yl)-6-methylheptanoic acid
• 别名: 3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-6-methylheptanoic acid

登记号

• PubChem SID: 162107631
• PubChem CID: 3778677

理论计算性质

• Acid pKa: 5.0157347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8286884
• LogD (pH = 7.4): 1.0796968
• Log P: 3.4357262
• 摩尔折射率: 72.5277 cm^3
• 极化性: 28.83065 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 6
• 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