1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-(furan-2-yl)prop-2-en-1-one

• ChemBase编号: 78687
• 分子式: C23H28O2
• 平均质量: 336.46722
• 单一同位素质量: 336.20893014
• SMILES: o1c(ccc1)/C=C/C(=O)c1c(cc2c(c1)C(CCC2(C)C)(C)C)CC
• Canonical SMILES: CCc1cc2c(cc1C(=O)/C=C/c1ccco1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C23H28O2/c1-6-16-14-19-20(23(4,5)12-11-22(19,2)3)15-18(16)21(24)10-9-17-8-7-13-25-17/h7-10,13-15H,6,11-12H2,1-5H3
• InChIKey: OKDHXUOQHVDJJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-(furan-2-yl)prop-2-en-1-one
• IUPAC传统名: 1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-(furan-2-yl)prop-2-en-1-one
• 别名: 1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2-furyl)prop-2-en-1-one

登记号

• MDL号: MFCD00115254
• PubChem SID: 162043450
• PubChem CID: 5708434

理论计算性质

• Acid pKa: 15.196087
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.534949
• LogD (pH = 7.4): 6.534949
• Log P: 6.534949
• 摩尔折射率: 104.4397 cm^3
• 极化性: 39.672997 Å^3
• 极化表面积: 30.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false