2,4,5-trimethyl-1-(propan-2-yl)-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 124404
• 分子式: C11H17NO
• 平均质量: 179.25878
• 单一同位素质量: 179.13101417
• SMILES: n1(c(c(c(c1C)C)C=O)C)C(C)C
• Canonical SMILES: O=Cc1c(C)c(n(c1C)C(C)C)C
• InChI: InChI=1S/C11H17NO/c1-7(2)12-9(4)8(3)11(6-13)10(12)5/h6-7H,1-5H3
• InChIKey: HHEUTRSJEKMLCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trimethyl-1-(propan-2-yl)-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 1-isopropyl-2,4,5-trimethylpyrrole-3-carbaldehyde
• 别名: 1-isopropyl-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde

登记号

• PubChem SID: 162218757
• PubChem CID: 30030210

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6752353
• LogD (pH = 7.4): 2.6752353
• Log P: 2.6752353
• 摩尔折射率: 56.8055 cm^3
• 极化性: 20.668186 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true