2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3,4-dihydro-2H-1-benzopyran

• ChemBase编号: 181057
• 分子式: C21H30O
• 平均质量: 298.4623
• 单一同位素质量: 298.22966558
• SMILES: O1c2c(CCC1(CC/C=C(/CCC=C(C)C)\C)C)cccc2
• Canonical SMILES: C/C(=C\CCC1(C)CCc2c(O1)cccc2)/CCC=C(C)C
• InChI: InChI=1S/C21H30O/c1-17(2)9-7-10-18(3)11-8-15-21(4)16-14-19-12-5-6-13-20(19)22-21/h5-6,9,11-13H,7-8,10,14-16H2,1-4H3/b18-11+
• InChIKey: QOIMZRFCPRQQNC-WOJGMQOQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3,4-dihydro-2H-1-benzopyran
• IUPAC传统名: 2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3,4-dihydro-1-benzopyran

登记号

• PubChem SID: 164236967
• PubChem CID: 5931475

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.3945656
• LogD (pH = 7.4): 6.3945656
• Log P: 6.3945656
• 摩尔折射率: 97.017 cm^3
• 极化性: 37.424995 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds