prop-2-yn-1-yl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate

• ChemBase编号: 180655
• 分子式: C14H20O4
• 平均质量: 252.3062
• 单一同位素质量: 252.13615912
• SMILES: O1C(=O)C(C(C1C(=O)OCC#C)C)CCCCC
• Canonical SMILES: CCCCCC1C(=O)OC(C1C)C(=O)OCC#C
• InChI: InChI=1S/C14H20O4/c1-4-6-7-8-11-10(3)12(18-13(11)15)14(16)17-9-5-2/h2,10-12H,4,6-9H2,1,3H3
• InChIKey: XEZYHXQIKRHOBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-yn-1-yl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate
• IUPAC传统名: prop-2-yn-1-yl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate

登记号

• PubChem SID: 164236565
• PubChem CID: 5235396

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8997018
• LogD (pH = 7.4): 2.8997018
• Log P: 2.8997018
• 摩尔折射率: 65.9374 cm^3
• 极化性: 26.248703 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds