B72
概要
| 表記: | {4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid |
| 組成式: | C20 H24 O4 |
| 電荷: | 0 |
| 化学式量: | 328.402 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 1.6.1 | 2-[4-[(4-hydroxy-3-propan-2-yl-phenyl)methyl]-3,5-dimethyl-phenoxy]ethanoic 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_CANONICAL | CACTVS | 3.352 | CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O |
| SMILES | CACTVS | 3.352 | CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | Cc1cc(cc(c1Cc2ccc(c(c2)C(C)C)O)C)OCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | Cc1cc(cc(c1Cc2ccc(c(c2)C(C)C)O)C)OCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23) |
| InChIKey | InChI | 1.03 | QNAZTOHXCZPOSA-UHFFFAOYSA-N |
