4-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}butanoic acid

• ChemBase编号: 112624
• 分子式: C14H24O2
• 平均质量: 224.33916
• 单一同位素质量: 224.17763001
• SMILES: CC1(C)C2CCC1(C)C(CCCC(=O)O)C2
• Canonical SMILES: OC(=O)CCCC1CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C14H24O2/c1-13(2)10-7-8-14(13,3)11(9-10)5-4-6-12(15)16/h10-11H,4-9H2,1-3H3,(H,15,16)
• InChIKey: JFUSVTFHXUHNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}butanoic acid
• IUPAC传统名: 4-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}butanoic acid
• 别名: ISOBORNYL-n-BUTYRATE

登记号

• PubChem SID: 162106802
• PubChem CID: 44135602

理论计算性质

• Acid pKa: 5.037533
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9300082
• LogD (pH = 7.4): 1.1850065
• Log P: 3.5207522
• 摩尔折射率: 63.8158 cm^3
• 极化性: 25.565649 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05225016

MP Biomedicals Rare Chemical collection