ethyl 3-(2,2-dimethyloxan-4-yl)-6-methylheptanoate

• ChemBase编号: 221318
• 分子式: C17H32O3
• 平均质量: 284.43418
• 单一同位素质量: 284.23514488
• SMILES: C(=O)(CC(C1CC(OCC1)(C)C)CCC(C)C)OCC
• Canonical SMILES: CCOC(=O)CC(C1CCOC(C1)(C)C)CCC(C)C
• InChI: InChI=1S/C17H32O3/c1-6-19-16(18)11-14(8-7-13(2)3)15-9-10-20-17(4,5)12-15/h13-15H,6-12H2,1-5H3
• InChIKey: CNGOEQUGNGJBHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2,2-dimethyloxan-4-yl)-6-methylheptanoate
• IUPAC传统名: ethyl 3-(2,2-dimethyloxan-4-yl)-6-methylheptanoate

登记号

• PubChem SID: 164277228
• PubChem CID: 42648774

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9384282
• LogD (pH = 7.4): 3.9384282
• Log P: 3.9384282
• 摩尔折射率: 82.0454 cm^3
• 极化性: 32.766396 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 8
• 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