4TX
Summary
| Name: | 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid |
| Formula: | C15 H22 O3 |
| Formal charge: | 0 |
| Formula weight: | 250.333 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| 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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| 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 |
