VUN
Summary
| Name: | 4-{[(propan-2-yl)oxy]methyl}benzoic acid |
| Formula: | C11 H14 O3 |
| Formal charge: | 0 |
| Formula weight: | 194.227 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(propan-2-yl)oxy]methyl}benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 4-(propan-2-yloxymethyl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(COC(C)C)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C11H14O3/c1-8(2)14-7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13) |
| InChIKey | InChI | 1.06 | CDUSEBOKXBZUSG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)OCc1ccc(cc1)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)OCc1ccc(cc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)OCc1ccc(cc1)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)OCc1ccc(cc1)C(=O)O |
