CNP0318145.1
CNP0318145.1 · C12H22O · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0318145.1 |
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| InChIKey | HTUHYXDEKCWDCI-WAYWQWQTSA-N |
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| InChI | InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-6,12H,2-4,7-11H2,1H3/b6-5- |
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| SMILES | CCCC/C=C\CCCCCC=O |
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Properties
| Molecular Formula | C12H22O |
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| Molecular Weight | 182.31 |
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| Exact Mass | 182.16707 |
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| Log P (ALogP) | 3.88 |
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| TPSA | 17.07 |
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| H-Bond Donors / Acceptors | 0 / 1 |
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| Rotatable Bonds | 9 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.30 |
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| NP-likeness | 1.64 |
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Classification
| NP Pathway | Fatty acids |
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| NP Superclass | Fatty acyls |
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| NP Class | Fatty aldehydes |
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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.
