1,3-BUTADIENE
CNP0574781.0 · C4H6 · View on COCONUT ↗
Identifiers
| Name | 1,3-BUTADIENE |
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| IUPAC Name | buta-1,3-diene |
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| COCONUT ID | CNP0574781.0 |
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| CAS | 106-99-0, 9003-17-2, 130983-70-9, 1983-06-8, 25339-57-5, 26952-74-9, 68514-37-4 |
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| InChIKey | KAKZBPTYRLMSJV-UHFFFAOYSA-N |
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| InChI | InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 |
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| SMILES | C=CC=C |
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Properties
| Molecular Formula | C4H6 |
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| Molecular Weight | 54.09 |
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| Exact Mass | 54.04695 |
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| Log P (ALogP) | 1.36 |
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| TPSA | 0.00 |
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| H-Bond Donors / Acceptors | 0 / 0 |
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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 | 0.40 |
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| NP-likeness | 0.89 |
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Classification
| NP Pathway | Fatty acids |
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| NP Superclass | Fatty Acids and Conjugates |
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| NP Class | Unsaturated fatty acids |
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| Chemical Superclass | Hydrocarbons |
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| Chemical Class | Unsaturated hydrocarbons |
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| Chemical Subclass | Olefins |
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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.
