(4E)-4-[(2,4-dichlorophenyl)methylidene]-2,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-one

• ChemBase编号: 192629
• 分子式: C18H20Cl2O
• 平均质量: 323.2568
• 单一同位素质量: 322.08912062
• SMILES: C\1(=C/c2c(cc(cc2)Cl)Cl)/C2C(C(C(C1=O)(C)C)C2)(C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)/C=C/1\C2CC(C2(C)C)C(C1=O)(C)C
• InChI: InChI=1S/C18H20Cl2O/c1-17(2)13-9-15(17)18(3,4)16(21)12(13)7-10-5-6-11(19)8-14(10)20/h5-8,13,15H,9H2,1-4H3/b12-7+
• InChIKey: OUQWAKQRJZOSSG-KPKJPENVSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-4-[(2,4-dichlorophenyl)methylidene]-2,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-one
• IUPAC传统名: (4E)-4-[(2,4-dichlorophenyl)methylidene]-2,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-one

登记号

• PubChem SID: 164248539
• PubChem CID: 6518611

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.1025405
• LogD (pH = 7.4): 6.1025405
• Log P: 6.1025405
• 摩尔折射率: 88.7966 cm^3
• 极化性: 34.60528 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 1
• 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