9J9
概要
| 表記: | (6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-1-one |
| 組成式: | C10 H14 O2 |
| 電荷: | 0 |
| 化学式量: | 166.217 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 | (6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-1-one |
| OpenEye OEToolkits | 2.0.7 | 6-methyl-4-oxidanyl-3-propan-2-yl-cyclohexa-2,4-dien-1-one |
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 | O=C1C=C(C(C)C)C(O)=CC1C |
| InChI | InChI | 1.03 | InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-7,12H,1-3H3 |
| InChIKey | InChI | 1.03 | QZGDYXFNICWHLG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C1=CC(=O)[C@H](C)C=C1O |
| SMILES | CACTVS | 3.385 | CC(C)C1=CC(=O)[CH](C)C=C1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1C=C(C(=CC1=O)C(C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C=C(C(=CC1=O)C(C)C)O |
