W8N
概要
| 表記: | 5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid |
| 組成式: | C14 H17 Br O3 |
| 電荷: | 0 |
| 化学式量: | 313.187 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid |
| OpenEye OEToolkits | 2.0.7 | 5-(3-bromanyl-4-methyl-phenyl)-3,3-dimethyl-5-oxidanylidene-pentanoic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C14H17BrO3/c1-9-4-5-10(6-11(9)15)12(16)7-14(2,3)8-13(17)18/h4-6H,7-8H2,1-3H3,(H,17,18) |
| InChIKey | InChI | 1.06 | BVFFOIBPIINEQR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(O)=O |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(=O)O |
