Q27288446
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| Name | Ethyl 2-furoate |
| Wikidata | Q27288446 |
| Mol. formula | C7H8O3 |
| CAS registry number | - |
| Mol. weight | 140.1369 |
Representations
| Temporary LOTUS id | LTS0157652 |
| Name | Ethyl 2-furoate |
| Canonical SMILES | CCOC(=O)c1ccco1 |
| 2D SMILES | CCOC(=O)c1ccco1 |
| IUPAC name | ethyl furan-2-carboxylate |
| InChI | InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3 |
| InChIKey | NHXSTXWKZVAVOQ-UHFFFAOYSA-N |
| Deep SMILES | could not be computed |
| Murcko Framework | o1cccc1 |
Organism taxonomy
Chemical ontology
| Pathway | Superclass | Class |
| Fatty acids | Fatty esters | Wax monoesters |
Molecular Properties
| Total atom number | 18 |
| Heavy atom number | 10 |
| Bond count | 10 |
| Number of carbons | 7 |
| Minimal number of rings | 1 |
| Maximal number of rings | 1 |
Molecular Descriptors
| NP-likeness score | 1.02 |
| Alogp | 1.43 |
| Alogp2 | 2.04 |
| Apol | 20.0603 |
| Bpol | 13.5357 |
| EccentricConnectivityIndexDescriptor | 93 |
| FmfDescriptor | 0.5 |
| Fsp3 | 0.2857 |
| FragmentComplexityDescriptor | 234.03 |
| PetitjeanNumber | 0.5 |
| LipinskiRuleOf5Failures | 0 |
| WienerPathNumber | 125 |
| Xlogp | 1.081 |
| ZagrebIndex | 44 |
| TopoPSA | 39.44 |
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