A1BNQ
Summary
| Name: | acetoacetyl group |
| Formula: | C4 H6 O2 |
| Formal charge: | 0 |
| Formula weight: | 86.089 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 3-oxobutanal |
| OpenEye OEToolkits | 3.1.0.0 | 3-oxidanylidenebutanal |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(=O)CC=O |
| InChI | InChI | 1.06 | InChI=1S/C4H6O2/c1-4(6)2-3-5/h3H,2H2,1H3 |
| InChIKey | InChI | 1.06 | PKQIDSVLSKFZQC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)CC=O |
| SMILES | CACTVS | 3.385 | CC(=O)CC=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(=O)CC=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(=O)CC=O |
