methyl 2,2-dimethyl-4,6-dioxo-5-[(1E)-1-[(prop-2-en-1-yloxy)imino]butyl]cyclohexane-1-carboxylate

• ChemBase编号: 183507
• 分子式: C17H25NO5
• 平均质量: 323.3841
• 单一同位素质量: 323.17327291
• SMILES: C1(=O)C(C(CC(=O)C1/C(=N/OCC=C)/CCC)(C)C)C(=O)OC
• Canonical SMILES: C=CCO/N=C(/C1C(=O)CC(C(C1=O)C(=O)OC)(C)C)\CCC
• InChI: InChI=1S/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,13-14H,2,6,8-10H2,1,3-5H3/b18-11+
• InChIKey: MSNWHIVXIUIVPC-WOJGMQOQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,2-dimethyl-4,6-dioxo-5-[(1E)-1-[(prop-2-en-1-yloxy)imino]butyl]cyclohexane-1-carboxylate
• IUPAC传统名: methyl 2,2-dimethyl-4,6-dioxo-5-[(1E)-1-[(prop-2-en-1-yloxy)imino]butyl]cyclohexane-1-carboxylate

登记号

• PubChem SID: 164239417
• PubChem CID: 6376209

理论计算性质

• Acid pKa: 10.643474
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8495305
• LogD (pH = 7.4): 3.8497312
• Log P: 3.6166494
• 摩尔折射率: 85.5625 cm^3
• 极化性: 33.44396 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds