6138-85-8
CNP0184237.0 · C13H24O · View on COCONUT ↗
Identifiers
| Name | 6138-85-8 |
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| IUPAC Name | 4-(2,2,6-trimethylcyclohexyl)butan-2-one |
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| COCONUT ID | CNP0184237.0 |
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| CAS | 6138-85-8 |
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| InChIKey | PQCDGQHNORPNBR-UHFFFAOYSA-N |
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| InChI | InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h10,12H,5-9H2,1-4H3 |
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| SMILES | CC(=O)CCC1C(C)CCCC1(C)C |
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Properties
| Molecular Formula | C13H24O |
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| Molecular Weight | 196.33 |
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| Exact Mass | 196.18272 |
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| Log P (ALogP) | 3.82 |
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| TPSA | 17.07 |
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| H-Bond Donors / Acceptors | 0 / 1 |
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| Rotatable Bonds | 3 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.67 |
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| NP-likeness | 2.35 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Apocarotenoids |
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| NP Class | Apocarotenoids (β-) |
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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 | Sesquiterpenoids |
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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.
