(6~{S})-3-isopropyl-6-methyl-2-(3-methylbut-3-enyl)cyclohex-2-en-1-one
CNP0411077.1 · C15H24O · View on COCONUT ↗
Identifiers
| IUPAC Name | (6~{S})-3-isopropyl-6-methyl-2-(3-methylbut-3-enyl)cyclohex-2-en-1-one |
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| COCONUT ID | CNP0411077.1 |
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| InChIKey | GPXJKVFRKZAYCC-LBPRGKRZSA-N |
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| InChI | InChI=1S/C15H24O/c1-10(2)6-8-14-13(11(3)4)9-7-12(5)15(14)16/h11-12H,1,6-9H2,2-5H3/t12-/m0/s1 |
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| SMILES | C=C(C)CCC1=C(C(C)C)CC[C@H](C)C1=O |
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Properties
| Molecular Formula | C15H24O |
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| Molecular Weight | 220.36 |
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| Exact Mass | 220.18272 |
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| Log P (ALogP) | 4.29 |
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| TPSA | 17.07 |
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| H-Bond Donors / Acceptors | 0 / 1 |
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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 | 0.65 |
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| NP-likeness | 1.86 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Sesquiterpenoids |
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| NP Class | Bisabolane sesquiterpenoids |
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| Chemical Superclass | Lipids and lipid-like molecules |
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| Chemical Class | Prenol lipids |
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| Chemical Subclass | Monoterpenoids |
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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.
