(2Z)-2-(2-ethylhexylidene)cyclohexan-1-one

• ChemBase编号: 108401
• 分子式: C14H24O
• 平均质量: 208.33976
• 单一同位素质量: 208.18271539
• SMILES: CCCCC(CC)/C=C\1/CCCCC1=O
• Canonical SMILES: CCCCC(/C=C\1/CCCCC1=O)CC
• InChI: InChI=1S/C14H24O/c1-3-5-8-12(4-2)11-13-9-6-7-10-14(13)15/h11-12H,3-10H2,1-2H3
• InChIKey: KBSFOAUXMZPTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-(2-ethylhexylidene)cyclohexan-1-one; 2-(2-ethylhexylidene)cyclohexan-1-one
• IUPAC传统名: (2Z)-2-(2-ethylhexylidene)cyclohexan-1-one; 2-(2-ethylhexylidene)cyclohexan-1-one
• 别名: (Z)-2-(2-ethylhexylidene)cyclohexanone; 2-(β-ETHYLHEXYLIDENE)-1-CYCLOHEXANONE

登记号

• PubChem SID: 162106155
• PubChem CID: 5356542

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.8359995
• LogD (pH = 7.4): 4.8359995
• Log P: 4.8359995
• 摩尔折射率: 65.8524 cm^3
• 极化性: 25.643204 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05207221

MP Biomedicals Rare Chemical collection