METHYL VINYL KETONE
CNP0571315.0 · C4H6O · View on COCONUT ↗
Identifiers
| Name | METHYL VINYL KETONE |
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| IUPAC Name | but-3-en-2-one |
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| COCONUT ID | CNP0571315.0 |
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| CAS | 78-94-4, 25038-87-3 |
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| InChIKey | FUSUHKVFWTUUBE-UHFFFAOYSA-N |
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| InChI | InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3 |
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| SMILES | C=CC(C)=O |
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Properties
| Molecular Formula | C4H6O |
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| Molecular Weight | 70.09 |
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| Exact Mass | 70.04186 |
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| Log P (ALogP) | 0.76 |
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| TPSA | 17.07 |
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| H-Bond Donors / Acceptors | 0 / 1 |
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| Rotatable Bonds | 1 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.42 |
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| NP-likeness | 1.10 |
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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 | Organic oxygen compounds |
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| Chemical Class | Organooxygen compounds |
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| Chemical Subclass | Acryloyl compounds |
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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.
