ammonium 2-[2-(6-methyl-4-methylideneoxan-2-yl)phenoxy]acetate

• ChemBase编号: 182770
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: C1(OC(CC(=C)C1)C)c1c(OCC(=O)[O-])cccc1.[NH4+]
• Canonical SMILES: [O-]C(=O)COc1ccccc1C1CC(=C)CC(O1)C.[NH4+]
• InChI: InChI=1S/C15H18O4.H3N/c1-10-7-11(2)19-14(8-10)12-5-3-4-6-13(12)18-9-15(16)17;/h3-6,11,14H,1,7-9H2,2H3,(H,16,17);1H3
• InChIKey: WYPDNMRYHVDIDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ammonium 2-[2-(6-methyl-4-methylideneoxan-2-yl)phenoxy]acetate
• IUPAC传统名: ammonium 2-[2-(6-methyl-4-methylideneoxan-2-yl)phenoxy]acetate

登记号

• PubChem SID: 164238680
• PubChem CID: 16395529

理论计算性质

• Acid pKa: 3.9024816
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8321127
• LogD (pH = 7.4): -0.7768913
• Log P: 2.4354162
• 摩尔折射率: 81.5671 cm^3
• 极化性: 27.702509 Å^3
• 极化表面积: 58.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: NH4+
• 简要说明: Isomers (3:1)
• 分类: Rare Derivatives of Natural Compounds