6-hydroxy-6-methylheptan-3-one

• ChemBase编号: 3365
• 分子式: C8H16O2
• 平均质量: 144.21144
• 单一同位素质量: 144.11502975
• SMILES: CCC(=O)CCC(C)(C)O
• Canonical SMILES: CCC(=O)CCC(O)(C)C
• InChI: InChI=1S/C8H16O2/c1-4-7(9)5-6-8(2,3)10/h10H,4-6H2,1-3H3
• InChIKey: FGPMBONEKHYAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-6-methylheptan-3-one
• IUPAC传统名: 6-hydroxy-6-methylheptan-3-one
• 别名: 6-Hydroxy-6-Methyl-Heptan-3-One

登记号

• PubChem SID: 46507771; 160966806
• PubChem CID: 129891

理论计算性质

JChem

• Acid pKa: 15.378635
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2123933
• LogD (pH = 7.4): 1.2123933
• Log P: 1.2123933
• 摩尔折射率: 41.0353 cm^3
• 极化性: 16.156828 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

ALOGPS 2.1

• Log P: 0.91
• LOG S: -1.03
• 溶解度: 1.35e+01 g/l

详细说明

DrugBank - DB03711

Drug information: experimental