3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethylidene]-4-oxobut-1-en-1-yl acetate

• ChemBase编号: 128725
• 分子式: C17H24O3
• 平均质量: 276.37066
• 单一同位素质量: 276.17254463
• SMILES: CC(=O)O/C=C/C(=C/CC1C(=C)CCCC1(C)C)/C=O
• Canonical SMILES: O=C/C(=C\CC1C(=C)CCCC1(C)C)/C=C/OC(=O)C
• InChI: InChI=1S/C17H24O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h7,9,11-12,16H,1,5-6,8,10H2,2-4H3
• InChIKey: BEKQPDFPPJFVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethylidene]-4-oxobut-1-en-1-yl acetate
• IUPAC传统名: 3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethylidene]-4-oxobut-1-en-1-yl acetate
• 别名: Onchidal

登记号

• CAS号: 67656-42-2
• PubChem SID: 162223031
• PubChem CID: 18348305; 6441116
• Chemspider ID: 4945331
• 维基百科标题: Onchidal

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.190087
• LogD (pH = 7.4): 3.190087
• Log P: 3.190087
• 摩尔折射率: 81.2721 cm^3
• 极化性: 31.424309 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true