methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate

• ChemBase编号: 182893
• 分子式: C13H24O3
• 平均质量: 228.32786
• 单一同位素质量: 228.17254463
• SMILES: C1(C(C(CC1)O)CCCCC)CC(=O)OC
• Canonical SMILES: CCCCCC1C(O)CCC1CC(=O)OC
• InChI: InChI=1S/C13H24O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-12,14H,3-9H2,1-2H3
• InChIKey: DZWZEZICFCEJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate
• IUPAC传统名: methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate

登记号

• PubChem SID: 164238803
• PubChem CID: 3766168

理论计算性质

• Acid pKa: 18.907074
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5366123
• LogD (pH = 7.4): 2.5366123
• Log P: 2.5366123
• 摩尔折射率: 63.1342 cm^3
• 极化性: 25.33173 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 7
• 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