1-cyclopentyl-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 124123
• 分子式: C13H19NO
• 平均质量: 205.29606
• 单一同位素质量: 205.14666423
• SMILES: n1(c(c(c(c1C)C)C=O)C)C1CCCC1
• Canonical SMILES: O=Cc1c(C)n(c(c1C)C)C1CCCC1
• InChI: InChI=1S/C13H19NO/c1-9-10(2)14(11(3)13(9)8-15)12-6-4-5-7-12/h8,12H,4-7H2,1-3H3
• InChIKey: BUFFHKKTCAHPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 1-cyclopentyl-2,4,5-trimethylpyrrole-3-carbaldehyde
• 别名: 1-cyclopentyl-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde

登记号

• PubChem SID: 162218476
• PubChem CID: 30030216

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2565541
• LogD (pH = 7.4): 3.2565541
• Log P: 3.2565541
• 摩尔折射率: 64.0513 cm^3
• 极化性: 23.62319 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