2-methoxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione
CNP0280198.0 · C10H14O3 · View on COCONUT ↗
Identifiers
| Name | 2-methoxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione |
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| IUPAC Name | 2-methoxy-3,5,5-trimethyl-cyclohex-2-ene-1,4-dione |
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| COCONUT ID | CNP0280198.0 |
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| CAS | 41654-27-7 |
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| InChIKey | ATEVRAIEOLFIJD-UHFFFAOYSA-N |
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| InChI | InChI=1S/C10H14O3/c1-6-8(13-4)7(11)5-10(2,3)9(6)12/h5H2,1-4H3 |
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| SMILES | COC1=C(C)C(=O)C(C)(C)CC1=O |
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Properties
| Molecular Formula | C10H14O3 |
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| Molecular Weight | 182.22 |
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| Exact Mass | 182.09429 |
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| Log P (ALogP) | 1.47 |
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| TPSA | 43.37 |
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| H-Bond Donors / Acceptors | 0 / 3 |
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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 | 0.62 |
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| NP-likeness | 1.86 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Apocarotenoids |
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| NP Class | |
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| Chemical Superclass | Organic oxygen compounds |
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| Chemical Class | Organooxygen compounds |
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| Chemical Subclass | Carbonyl 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.
