Q27159525
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| Name | Phenethyl valerate |
| Wikidata | Q27159525 |
| Mol. formula | C13H18O2 |
| CAS registry number | - |
| Mol. weight | 206.2813 |
Representations
| Temporary LOTUS id | LTS0225639 |
| Name | Phenethyl valerate |
| Canonical SMILES | CCCCC(=O)OCCc1ccccc1 |
| 2D SMILES | CCCCC(=O)OCCc1ccccc1 |
| IUPAC name | 2-phenylethyl pentanoate |
| InChI | InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3 |
| InChIKey | PDGPIBIURNPBSE-UHFFFAOYSA-N |
| Deep SMILES | could not be computed |
| Murcko Framework | c1ccccc1 |
Organism taxonomy
Chemical ontology
| Pathway | Superclass | Class |
| Fatty acids | Fatty esters | Wax monoesters |
Molecular Properties
| Total atom number | 33 |
| Heavy atom number | 15 |
| Bond count | 15 |
| Number of carbons | 13 |
| Minimal number of rings | 1 |
| Maximal number of rings | 1 |
Molecular Descriptors
| NP-likeness score | 1.01 |
| Alogp | 3.51 |
| Alogp2 | 12.29 |
| Apol | 36.4863 |
| Bpol | 22.5517 |
| EccentricConnectivityIndexDescriptor | 254 |
| FmfDescriptor | 0.4 |
| Fsp3 | 0.4615 |
| FragmentComplexityDescriptor | 879.02 |
| PetitjeanNumber | 0.4545 |
| LipinskiRuleOf5Failures | 0 |
| WienerPathNumber | 462 |
| Xlogp | 3.5 |
| ZagrebIndex | 64 |
| TopoPSA | 26.3 |
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