Q105005595
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| Name | Icosan-2-one |
| Wikidata | Q105005595 |
| Mol. formula | C20H40O |
| CAS registry number | - |
| Mol. weight | 296.5318 |
Representations
| Temporary LOTUS id | LTS0187517 |
| Name | Icosan-2-one |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCC(C)=O |
| 2D SMILES | CCCCCCCCCCCCCCCCCCC(C)=O |
| IUPAC name | icosan-2-one |
| InChI | InChI=1S/C20H40O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21/h3-19H2,1-2H3 |
| InChIKey | GARHHHWGJIXLDK-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 | 61 |
| Heavy atom number | 21 |
| Bond count | 20 |
| Number of carbons | 20 |
| Minimal number of rings | 0 |
| Maximal number of rings | 0 |
Molecular Descriptors
| NP-likeness score | 1.02 |
| Alogp | 7.72 |
| Alogp2 | 59.63 |
| Apol | 62.6737 |
| Bpol | 44.6863 |
| EccentricConnectivityIndexDescriptor | 579 |
| FmfDescriptor | 0 |
| Fsp3 | 0.95 |
| FragmentComplexityDescriptor | 3180.01 |
| PetitjeanNumber | 0.4737 |
| LipinskiRuleOf5Failures | 2 |
| WienerPathNumber | 1522 |
| Xlogp | 9.542 |
| ZagrebIndex | 80 |
| TopoPSA | 17.07 |
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