methyl (5E)-5-(1-aminobutylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

• ChemBase编号: 182830
• 分子式: C14H21NO4
• 平均质量: 267.32084
• 单一同位素质量: 267.14705816
• SMILES: C\1(=C(\N)/CCC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: CCC/C(=C\1/C(=O)CC(C(C1=O)C(=O)OC)(C)C)/N
• InChI: InChI=1S/C14H21NO4/c1-5-6-8(15)10-9(16)7-14(2,3)11(12(10)17)13(18)19-4/h11H,5-7,15H2,1-4H3/b10-8+
• InChIKey: YUOWSGBXOJMFLK-CSKARUKUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (5E)-5-(1-aminobutylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
• IUPAC传统名: methyl (5E)-5-(1-aminobutylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

登记号

• PubChem SID: 164238740
• PubChem CID: 2834737

理论计算性质

• Acid pKa: 9.328978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7775831
• LogD (pH = 7.4): 1.779886
• Log P: 1.5516948
• 摩尔折射率: 71.9823 cm^3
• 极化性: 27.62904 Å^3
• 极化表面积: 86.46 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

• 分类: Derivatives & analogs of Natural Compounds