4TX
概要
表記: | 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid |
組成式: | C15 H22 O3 |
電荷: | 0 |
化学式量: | 250.333 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-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid |
OpenEye OEToolkits | 1.9.2 | 5-(2,5-dimethylphenoxy)-2,2-dimethyl-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 | c1c(OCCCC(C(=O)O)(C)C)c(ccc1C)C |
InChI | InChI | 1.03 | InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) |
InChIKey | InChI | 1.03 | HEMJJKBWTPKOJG-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1 |
SMILES | CACTVS | 3.385 | Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1ccc(c(c1)OCCCC(C)(C)C(=O)O)C |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1ccc(c(c1)OCCCC(C)(C)C(=O)O)C |