CNP0076086.1
CNP0076086.1 · C13H22O · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0076086.1 |
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| InChIKey | HBZBROBMQHJIBO-KOOBJXAQSA-N |
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| InChI | InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6,9-11H,5,7-8H2,1-4H3/b10-6+,12-9+ |
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| SMILES | CC(=O)/C=C/C=C(\C)CCCC(C)C |
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Properties
| Molecular Formula | C13H22O |
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| Molecular Weight | 194.32 |
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| Exact Mass | 194.16707 |
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| Log P (ALogP) | 3.90 |
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| TPSA | 17.07 |
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| H-Bond Donors / Acceptors | 0 / 1 |
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| Rotatable Bonds | 6 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.46 |
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| NP-likeness | 1.95 |
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Classification
| NP Pathway | Fatty acids |
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| NP Superclass | Fatty acyls |
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| NP Class | Oxygenated hydrocarbons |
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| Chemical Superclass | |
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| Chemical Class | |
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| Chemical Subclass | |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
