2K3
Summary
| Name: | 3-OXO-5-METHYLHEXANOIC ACID |
| Formula: | C7 H12 O3 |
| Formal charge: | 0 |
| Formula weight: | 144.168 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-methyl-3-oxohexanoic acid |
| OpenEye OEToolkits | 1.9.2 | 5-methyl-3-oxidanylidene-hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CC(C)C)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H12O3/c1-5(2)3-6(8)4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10) |
| InChIKey | InChI | 1.03 | LGKQVMSGOUJVCB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CC(=O)CC(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)CC(=O)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)CC(=O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)CC(=O)CC(=O)O |
