LVC
Summary
| Name: | 4-(2-oxopropyl)benzoic acid |
| Formula: | C10 H10 O3 |
| Formal charge: | 0 |
| Formula weight: | 178.185 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(2-oxopropyl)benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 4-(2-oxidanylidenepropyl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(C)Cc1ccc(cc1)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H10O3/c1-7(11)6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3,(H,12,13) |
| InChIKey | InChI | 1.03 | FLZUYXUBDVKWPO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)Cc1ccc(cc1)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)Cc1ccc(cc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)Cc1ccc(cc1)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)Cc1ccc(cc1)C(=O)O |
