(E)-N-{4-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]butan-2-ylidene}hydroxylamine

• ChemBase编号: 181502
• 分子式: C13H21NO
• 平均质量: 207.31194
• 单一同位素质量: 207.1623143
• SMILES: C1(=C(CCC1C(=C)C)C)CC/C(=N/O)/C
• Canonical SMILES: O/N=C(/CCC1=C(C)CCC1C(=C)C)\C
• InChI: InChI=1S/C13H21NO/c1-9(2)12-7-5-10(3)13(12)8-6-11(4)14-15/h12,15H,1,5-8H2,2-4H3/b14-11+
• InChIKey: VFPXOSMLLKRTKH-SDNWHVSQSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{4-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]butan-2-ylidene}hydroxylamine
• IUPAC传统名: (E)-N-{4-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]butan-2-ylidene}hydroxylamine

登记号

• PubChem SID: 164237412
• PubChem CID: 5721365

理论计算性质

• Acid pKa: 11.434793
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.924562
• LogD (pH = 7.4): 2.9265368
• Log P: 2.9266062
• 摩尔折射率: 64.4015 cm^3
• 极化性: 24.89765 Å^3
• 极化表面积: 32.59 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

• 分类: Derivatives & analogs of Natural Compounds