2,2-dimethyl-4-(3-methylbenzoyl)oxane

• ChemBase编号: 119081
• 分子式: C15H20O2
• 平均质量: 232.3181
• 单一同位素质量: 232.14632988
• SMILES: C(=O)(c1cc(ccc1)C)C1CC(OCC1)(C)C
• Canonical SMILES: Cc1cccc(c1)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C15H20O2/c1-11-5-4-6-12(9-11)14(16)13-7-8-17-15(2,3)10-13/h4-6,9,13H,7-8,10H2,1-3H3
• InChIKey: MRDRTCQFDIFIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-4-(3-methylbenzoyl)oxane
• IUPAC传统名: 2,2-dimethyl-4-(3-methylbenzoyl)oxane
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl)(m-tolyl)methanone

登记号

• PubChem SID: 162107779
• PubChem CID: 4311375

理论计算性质

• Acid pKa: 14.787844
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1624722
• LogD (pH = 7.4): 3.1624722
• Log P: 3.1624722
• 摩尔折射率: 69.3097 cm^3
• 极化性: 26.843822 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true