2-cyclohexylidene-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 120033
• 分子式: C14H14O3
• 平均质量: 230.25916
• 单一同位素质量: 230.09429431
• SMILES: C1(=C2CCCCC2)Oc2c(C1=O)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)OC(=C1CCCCC1)C2=O
• InChI: InChI=1S/C14H14O3/c15-10-6-7-11-12(8-10)17-14(13(11)16)9-4-2-1-3-5-9/h6-8,15H,1-5H2
• InChIKey: AORXDXVOXDLFST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexylidene-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: 2-cyclohexylidene-6-hydroxy-1-benzofuran-3-one
• 别名: 2-cyclohexylidene-6-hydroxybenzofuran-3(2H)-one

登记号

• PubChem SID: 162214386
• PubChem CID: 13217038

理论计算性质

• Acid pKa: 7.6553373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7925415
• LogD (pH = 7.4): 2.6053908
• Log P: 2.7955463
• 摩尔折射率: 65.215 cm^3
• 极化性: 24.689178 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true