3-Isopropyl-5-acetoxycyclohexene-2-one
CNP0418156.1 · C11H16O3 · View on COCONUT ↗
Identifiers
| Name | 3-Isopropyl-5-acetoxycyclohexene-2-one |
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| IUPAC Name | [(1~{S})-3-isopropyl-5-oxo-cyclohex-3-en-1-yl] acetate |
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| COCONUT ID | CNP0418156.1 |
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| InChIKey | WDBAEUGYJCJMES-NSHDSACASA-N |
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| InChI | InChI=1S/C11H16O3/c1-7(2)9-4-10(13)6-11(5-9)14-8(3)12/h4,7,11H,5-6H2,1-3H3/t11-/m0/s1 |
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| SMILES | CC(=O)O[C@@H]1CC(=O)C=C(C(C)C)C1 |
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Properties
| Molecular Formula | C11H16O3 |
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| Molecular Weight | 196.25 |
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| Exact Mass | 196.10994 |
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| Log P (ALogP) | 1.86 |
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| TPSA | 43.37 |
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| H-Bond Donors / Acceptors | 0 / 3 |
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| Rotatable Bonds | 2 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.63 |
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| NP-likeness | 2.05 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Monoterpenoids |
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| NP Class | Monocyclic monoterpenoids |
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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.
