7-[(2-methylprop-2-en-1-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 182645
• 分子式: C16H16O3
• 平均质量: 256.29644
• 单一同位素质量: 256.10994437
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=C)C)cc3)CCC2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C16H16O3/c1-10(2)9-18-11-6-7-13-12-4-3-5-14(12)16(17)19-15(13)8-11/h6-8H,1,3-5,9H2,2H3
• InChIKey: VWTYEFUGZJJXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-methylprop-2-en-1-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 7-[(2-methylprop-2-en-1-yl)oxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164238555
• PubChem CID: 2877965

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2760873
• LogD (pH = 7.4): 3.2760873
• Log P: 3.2760873
• 摩尔折射率: 72.8944 cm^3
• 极化性: 28.290888 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds