Q67880039
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| Name | Oct-1-en-1-yl acetate |
| Wikidata | Q67880039 |
| Mol. formula | C10H18O2 |
| CAS registry number | - |
| Mol. weight | 170.2491 |
Representations
| Temporary LOTUS id | LTS0005009 |
| Name | Oct-1-en-1-yl acetate |
| Canonical SMILES | CCCCCCC=COC(C)=O |
| 2D SMILES | CCCCCCC=COC(C)=O |
| IUPAC name | oct-1-en-1-yl acetate |
| InChI | InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h8-9H,3-7H2,1-2H3 |
| InChIKey | BQZSFXARLMHSGX-UHFFFAOYSA-N |
| Deep SMILES | could not be computed |
| Murcko Framework | not applicable |
Organism taxonomy
Chemical ontology
| Pathway | Superclass | Class |
| Fatty acids | Fatty esters | Wax monoesters |
Molecular Properties
| Total atom number | 30 |
| Heavy atom number | 12 |
| Bond count | 11 |
| Number of carbons | 10 |
| Minimal number of rings | 0 |
| Maximal number of rings | 0 |
Molecular Descriptors
| NP-likeness score | 1.01 |
| Alogp | 2.79 |
| Alogp2 | 7.78 |
| Apol | 31.2063 |
| Bpol | 22.5517 |
| EccentricConnectivityIndexDescriptor | 169 |
| FmfDescriptor | 0 |
| Fsp3 | 0.7 |
| FragmentComplexityDescriptor | 709.02 |
| PetitjeanNumber | 0.5 |
| LipinskiRuleOf5Failures | 0 |
| WienerPathNumber | 277 |
| Xlogp | 3.747 |
| ZagrebIndex | 44 |
| TopoPSA | 26.3 |
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