15-hydroperoxyicosa-5,8,11,13-tetraenoic acid

• ChemBase编号: 103347
• 分子式: C20H32O4
• 平均质量: 336.46568
• 单一同位素质量: 336.2300595
• SMILES: CCCCCC(OO)/C=C/C=C/C/C=C/C/C=C/CCCC(=O)O
• Canonical SMILES: CCCCCC(/C=C/C=C/C/C=C/C/C=C/CCCC(=O)O)OO
• InChI: InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)
• InChIKey: BFWYTORDSFIVKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
• IUPAC传统名: 15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
• 别名: 15(S)-hydroperoxy-5,8,11,13-eicosatetraenoic acid; 15(S)-HPETE

登记号

• CAS号: 70981-96-3
• PubChem SID: 162090935
• PubChem CID: 5353287

理论计算性质

• Acid pKa: 4.819772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.0437193
• LogD (pH = 7.4): 3.270566
• Log P: 5.805695
• 摩尔折射率: 102.8197 cm^3
• 极化性: 38.420906 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 02151416

Supplied as 50 μg/ml in ethanol.