(3E)-2-hydroxy-3-(phenylmethylidene)cyclohex-1-ene-1-carbaldehyde

• ChemBase编号: 113948
• 分子式: C14H14O2
• 平均质量: 214.25976
• 单一同位素质量: 214.09937969
• SMILES: C1(=C(C=O)CCC/C/1=C\c1ccccc1)O
• Canonical SMILES: O=CC1=C(O)/C(=C/c2ccccc2)/CCC1
• InChI: InChI=1S/C14H14O2/c15-10-13-8-4-7-12(14(13)16)9-11-5-2-1-3-6-11/h1-3,5-6,9-10,16H,4,7-8H2/b12-9+
• InChIKey: OWSXNQXMLFUBIS-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-2-hydroxy-3-(phenylmethylidene)cyclohex-1-ene-1-carbaldehyde
• IUPAC传统名: (3E)-2-hydroxy-3-(phenylmethylidene)cyclohex-1-ene-1-carbaldehyde
• 别名: (3E)-3-benzylidene-2-hydroxycyclohex-1-ene-1-carbaldehyde; (3E)-2-hydroxy-3-(phenylmethylidene)cyclohex-1-ene-1-carbaldehyde

登记号

• MDL号: MFCD02708608
• PubChem SID: 162100151
• PubChem CID: 6067453

理论计算性质

• Acid pKa: 9.054281
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4534721
• LogD (pH = 7.4): 2.444074
• Log P: 2.4535933
• 摩尔折射率: 65.7833 cm^3
• 极化性: 24.6227 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 3.059
• 疏水性(logP): 3.279

产品相关信息

• 纯度: 95%; 95+%