2-({4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetic acid

• ChemBase编号: 182728
• 分子式: C17H18O5
• 平均质量: 302.32182
• 单一同位素质量: 302.11542368
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCC)OCC(=O)O
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)O)oc(=O)c1c2CCC1
• InChI: InChI=1S/C17H18O5/c1-2-4-10-7-13-11-5-3-6-12(11)17(20)22-15(13)8-14(10)21-9-16(18)19/h7-8H,2-6,9H2,1H3,(H,18,19)
• InChIKey: HHBFNBMXDVPCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetic acid
• IUPAC传统名: ({4-oxo-8-propyl-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetic acid

登记号

• PubChem SID: 164238638
• PubChem CID: 1753900

理论计算性质

• Acid pKa: 3.347475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0443072
• LogD (pH = 7.4): -0.23358572
• Log P: 3.1820183
• 摩尔折射率: 79.7775 cm^3
• 极化性: 30.845116 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 5
• 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