2-(cyclohex-1-en-1-yl)-6-{[(3E)-2-oxo-3-(phenylmethylidene)cyclopentyl]methyl}cyclohexan-1-one

• ChemBase编号: 184030
• 分子式: C25H30O2
• 平均质量: 362.5045
• 单一同位素质量: 362.2245802
• SMILES: C\1(=C\c2ccccc2)/C(=O)C(CC2C(=O)C(C3=CCCCC3)CCC2)CC1
• Canonical SMILES: O=C1C(CCCC1C1=CCCCC1)CC1CC/C(=C\c2ccccc2)/C1=O
• InChI: InChI=1S/C25H30O2/c26-24-21(16-18-8-3-1-4-9-18)14-15-22(24)17-20-12-7-13-23(25(20)27)19-10-5-2-6-11-19/h1,3-4,8-10,16,20,22-23H,2,5-7,11-15,17H2/b21-16+
• InChIKey: HWZZEAVSPCVWGA-LTGZKZEYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-6-{[(3E)-2-oxo-3-(phenylmethylidene)cyclopentyl]methyl}cyclohexan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-6-{[(3E)-2-oxo-3-(phenylmethylidene)cyclopentyl]methyl}cyclohexan-1-one

登记号

• PubChem SID: 164239940
• PubChem CID: 5904988

理论计算性质

• Acid pKa: 17.352842
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.502919
• LogD (pH = 7.4): 6.502919
• Log P: 6.502919
• 摩尔折射率: 111.3609 cm^3
• 极化性: 42.899483 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds