3-(4-Methyl-L-pentyl)-2-buten-4-olide
CNP0313975.0 · C10H16O2 · View on COCONUT ↗
Identifiers
| Name | 3-(4-Methyl-L-pentyl)-2-buten-4-olide |
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| IUPAC Name | 3-isohexyl-2~{H}-furan-5-one |
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| COCONUT ID | CNP0313975.0 |
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| CAS | 150669-53-7 |
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| InChIKey | VXRVSZBTULKIDG-UHFFFAOYSA-N |
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| InChI | InChI=1S/C10H16O2/c1-8(2)4-3-5-9-6-10(11)12-7-9/h6,8H,3-5,7H2,1-2H3 |
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| SMILES | CC(C)CCCC1=CC(=O)OC1 |
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Properties
| Molecular Formula | C10H16O2 |
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| Molecular Weight | 168.24 |
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| Exact Mass | 168.11503 |
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| Log P (ALogP) | 2.30 |
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| TPSA | 26.30 |
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| H-Bond Donors / Acceptors | 0 / 2 |
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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 | 0.60 |
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| NP-likeness | 2.42 |
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Classification
| NP Pathway | |
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| NP Superclass | |
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| NP Class | |
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| Chemical Superclass | Organoheterocyclic compounds |
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| Chemical Class | Dihydrofurans |
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| Chemical Subclass | Furanones |
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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.
