Q27275533
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| Name | Acetoxyacetone |
| Wikidata | Q27275533 |
| Mol. formula | C5H8O3 |
| CAS registry number | - |
| Mol. weight | 116.1154 |
Representations
| Temporary LOTUS id | LTS0065698 |
| Name | Acetoxyacetone |
| Canonical SMILES | CC(=O)COC(C)=O |
| 2D SMILES | CC(=O)COC(C)=O |
| IUPAC name | 2-oxopropyl acetate |
| InChI | InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3 |
| InChIKey | DBERHVIZRVGDFO-UHFFFAOYSA-N |
| Deep SMILES | could not be computed |
| Murcko Framework | not applicable |
Organism taxonomy
Chemical ontology
| Pathway | Superclass | Class |
| Fatty acids | Fatty acyls | Oxygenated hydrocarbons |
Molecular Properties
| Total atom number | 16 |
| Heavy atom number | 8 |
| Bond count | 7 |
| Number of carbons | 5 |
| Minimal number of rings | 0 |
| Maximal number of rings | 0 |
Molecular Descriptors
| NP-likeness score | 1.08 |
| Alogp | -0.32 |
| Alogp2 | 0.1 |
| Apol | 16.5403 |
| Bpol | 12.5777 |
| EccentricConnectivityIndexDescriptor | 56 |
| FmfDescriptor | 0 |
| Fsp3 | 0.6 |
| FragmentComplexityDescriptor | 169.03 |
| PetitjeanNumber | 0.4 |
| LipinskiRuleOf5Failures | 0 |
| WienerPathNumber | 74 |
| Xlogp | -0.112 |
| ZagrebIndex | 30 |
| TopoPSA | 43.37 |
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