Q27273267
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| Name | (e)-tagetone |
| Wikidata | Q27273267 |
| Mol. formula | C10H16O |
| CAS registry number | - |
| Mol. weight | 152.2338 |
Representations
| Temporary LOTUS id | LTS0264297 |
| Name | (e)-tagetone |
| Canonical SMILES | C=C/C(C)=C/C(=O)CC(C)C |
| 2D SMILES | C=CC(C)=CC(=O)CC(C)C |
| IUPAC name | (5E)-2,6-dimethylocta-5,7-dien-4-one |
| InChI | InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5,7-8H,1,6H2,2-4H3/b9-7+ |
| InChIKey | RJXKHBTYHGBOKV-VQHVLOKHSA-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 | 27 |
| Heavy atom number | 11 |
| Bond count | 10 |
| Number of carbons | 10 |
| Minimal number of rings | 0 |
| Maximal number of rings | 0 |
Molecular Descriptors
| NP-likeness score | 1.04 |
| Alogp | 2.74 |
| Alogp2 | 7.52 |
| Apol | 29.0707 |
| Bpol | 18.4493 |
| EccentricConnectivityIndexDescriptor | 107 |
| FmfDescriptor | 0 |
| Fsp3 | 0.5 |
| FragmentComplexityDescriptor | 566.01 |
| PetitjeanNumber | 0.4286 |
| LipinskiRuleOf5Failures | 0 |
| WienerPathNumber | 178 |
| Xlogp | 2.89 |
| ZagrebIndex | 44 |
| TopoPSA | 17.07 |
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