BSV
概要
| 表記: | (2Z)-4-(5-cyclopropyl-2-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid |
| 組成式: | C14 H14 O4 |
| 電荷: | 0 |
| 化学式量: | 246.259 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 | (2Z)-4-(5-cyclopropyl-2-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid |
| OpenEye OEToolkits | 2.0.6 | (~{Z})-4-(5-cyclopropyl-2-methyl-phenyl)-2-oxidanyl-4-oxidanylidene-but-2-enoic 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 | C(/C(c1c(C)ccc(c1)C2CC2)=O)=C(\C(O)=O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H14O4/c1-8-2-3-10(9-4-5-9)6-11(8)12(15)7-13(16)14(17)18/h2-3,6-7,9,16H,4-5H2,1H3,(H,17,18)/b13-7- |
| InChIKey | InChI | 1.03 | ATXCBLFFUXEDGX-QPEQYQDCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1C(=O)/C=C(O)/C(O)=O)C2CC2 |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1C(=O)C=C(O)C(O)=O)C2CC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1C(=O)/C=C(/C(=O)O)\O)C2CC2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1C(=O)C=C(C(=O)O)O)C2CC2 |
