CNP0265888.2
CNP0265888.2 · C7H12O · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0265888.2 |
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| InChIKey | VVGOCOMZRGWHPI-ARJAWSKDSA-N |
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| InChI | InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3- |
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| SMILES | CC/C=C\CCC=O |
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Properties
| Molecular Formula | C7H12O |
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| Molecular Weight | 112.17 |
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| Exact Mass | 112.08882 |
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| Log P (ALogP) | 1.93 |
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| TPSA | 17.07 |
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| H-Bond Donors / Acceptors | 0 / 1 |
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| Rotatable Bonds | 4 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.31 |
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| NP-likeness | 2.37 |
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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.
