(E)-N-{1-[4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]ethylidene}hydroxylamine

• ChemBase编号: 182875
• 分子式: C14H23NO
• 平均质量: 221.33852
• 单一同位素质量: 221.17796436
• SMILES: C1=C(CCC(/C(=N/O)/C)C1)CCC=C(C)C
• Canonical SMILES: O/N=C(/C1CCC(=CC1)CCC=C(C)C)\C
• InChI: InChI=1S/C14H23NO/c1-11(2)5-4-6-13-7-9-14(10-8-13)12(3)15-16/h5,7,14,16H,4,6,8-10H2,1-3H3/b15-12+
• InChIKey: XQJQANVTFLIWRG-NTCAYCPXSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{1-[4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]ethylidene}hydroxylamine
• IUPAC传统名: (E)-N-{1-[4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]ethylidene}hydroxylamine

登记号

• PubChem SID: 164238785
• PubChem CID: 9633590

理论计算性质

• Acid pKa: 10.99975
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.769791
• LogD (pH = 7.4): 3.7702963
• Log P: 3.7704158
• 摩尔折射率: 70.4199 cm^3
• 极化性: 26.743397 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: Rare Derivatives of Natural Compounds