4-(3-hydroxyoct-1-en-1-yl)-5-methylcyclopentane-1,3-diol; hept-5-enoic acid

• ChemBase编号: 103496
• 分子式: C21H38O5
• 平均质量: 370.52342
• 单一同位素质量: 370.27192432
• SMILES: CCCCCC(O)/C=C/C1C(O)CC(O)C1C.C/C=C/CCCC(=O)O
• Canonical SMILES: CCCCCC(/C=C/C1C(O)CC(C1C)O)O.C/C=C/CCCC(=O)O
• InChI: InChI=1S/C14H26O3.C7H12O2/c1-3-4-5-6-11(15)7-8-12-10(2)13(16)9-14(12)17;1-2-3-4-5-6-7(8)9/h7-8,10-17H,3-6,9H2,1-2H3;2-3H,4-6H2,1H3,(H,8,9)
• InChIKey: GVSLYVCHDOLEPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxyoct-1-en-1-yl)-5-methylcyclopentane-1,3-diol; hept-5-enoic acid
• IUPAC传统名: 4-(3-hydroxyoct-1-en-1-yl)-5-methylcyclopentane-1,3-diol; hept-5-enoic acid
• 别名: PROSTAGLANDIN F_2α

登记号

• CAS号: 551-11-1
• PubChem SID: 162090607
• PubChem CID: 71299685

理论计算性质

• Acid pKa: 14.523469
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6258059
• LogD (pH = 7.4): 1.6258059
• Log P: 1.6258059
• 摩尔折射率: 70.0827 cm^3
• 极化性: 27.402054 Å^3
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 99%
• 级别: NF

详细说明

MP Biomedicals - 02151965

Free Acid
Synthetic
White, crystalline powder
Purity: 99%
Hygroscopic