(3S)-4,4-dimethyl-2-oxooxolan-3-yl prop-2-enoate

• ChemBase编号: 84925
• 分子式: C9H12O4
• 平均质量: 184.18918
• 单一同位素质量: 184.07355886
• SMILES: O1C(=O)[C@H](C(C1)(C)C)OC(=O)C=C
• Canonical SMILES: C=CC(=O)O[C@@H]1C(=O)OCC1(C)C
• InChI: InChI=1S/C9H12O4/c1-4-6(10)13-7-8(11)12-5-9(7,2)3/h4,7H,1,5H2,2-3H3/t7-/m1/s1
• InChIKey: ICMBTQSRUNSRKI-SSDOTTSWSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4,4-dimethyl-2-oxooxolan-3-yl prop-2-enoate
• IUPAC传统名: (3S)-4,4-dimethyl-2-oxooxolan-3-yl prop-2-enoate
• 别名: 4,4-dimethyl-2-oxotetrahydrofuran-3-yl acrylate

登记号

• MDL号: MFCD00220173
• PubChem SID: 162072041
• PubChem CID: 737020

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6081183
• LogD (pH = 7.4): 1.6081183
• Log P: 1.6081183
• 摩尔折射率: 44.3152 cm^3
• 极化性: 17.934916 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true