Q63409529
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| Name | 3-hexadecanone |
| Wikidata | Q63409529 |
| Mol. formula | C16H32O |
| CAS registry number | - |
| Mol. weight | 240.4253 |
Representations
| Temporary LOTUS id | LTS0022072 |
| Name | 3-hexadecanone |
| Canonical SMILES | CCCCCCCCCCCCCC(=O)CC |
| 2D SMILES | CCCCCCCCCCCCCC(=O)CC |
| IUPAC name | hexadecan-3-one |
| InChI | InChI=1S/C16H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h3-15H2,1-2H3 |
| InChIKey | LTMXHUUHBSCKEK-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 | 49 |
| Heavy atom number | 17 |
| Bond count | 16 |
| Number of carbons | 16 |
| Minimal number of rings | 0 |
| Maximal number of rings | 0 |
Molecular Descriptors
| NP-likeness score | 1.03 |
| Alogp | 6.11 |
| Alogp2 | 37.31 |
| Apol | 50.2994 |
| Bpol | 35.9406 |
| EccentricConnectivityIndexDescriptor | 365 |
| FmfDescriptor | 0 |
| Fsp3 | 0.9375 |
| FragmentComplexityDescriptor | 2032.01 |
| PetitjeanNumber | 0.4667 |
| LipinskiRuleOf5Failures | 2 |
| WienerPathNumber | 790 |
| Xlogp | 6.95 |
| ZagrebIndex | 64 |
| TopoPSA | 17.07 |
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