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COCONUT Compound

2-Undecanone

CNP0310446.0 · C11H22O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name2-Undecanone
IUPAC Nameundecan-2-one
COCONUT IDCNP0310446.0
CAS112-12-9, 53452-70-3
InChIKeyKYWIYKKSMDLRDC-UHFFFAOYSA-N
InChIInChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
SMILESCCCCCCCCCC(C)=O

Properties

Molecular FormulaC11H22O
Molecular Weight170.30
Exact Mass170.16707
Log P (ALogP)3.72
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds8
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness0.60

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassOxygenated hydrocarbons
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Azadirachta indica as “Azadirachta indica” in COCONUT
Terminalia chebula as “Terminalia chebula” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (77)

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  2. 10.1002/(SICI)1099-1573(199702)11:1<67::AID-PTR29>3.0.CO;2-I
  3. 10.1002/1099-1573(200011)14:7<549::AID-PTR623>3.0.CO;2-T
  4. 10.1002/FFJ.2730060307
  5. 10.1002/FFJ.2730060406
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  10. 10.1002/PCA.2778
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  17. 10.1016/J.FOODCHEM.2016.04.071
  18. 10.1016/J.IJFOODMICRO.2008.10.017
  19. 10.1016/J.INTIMP.2012.03.011
  20. 10.1016/J.PHYMED.2004.07.004
  21. 10.1016/J.PHYTOCHEM.2005.08.001
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  23. 10.1016/J.PHYTOCHEM.2009.06.013
  24. 10.1016/S0031-9422(00)81276-5
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  27. 10.1016/S0031-9422(00)97781-1
  28. 10.1016/S0031-9422(02)00542-3
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  30. 10.1016/S0031-9422(97)00806-6
  31. 10.1016/S0031-9422(99)00486-0
  32. 10.1016/S0308-8146(03)00014-1
  33. 10.1016/S0926-6690(03)00076-1
  34. 10.1016/j.foodchem.2020.127109
  35. 10.1021/JF00059A031
  36. 10.1021/JF00083A035
  37. 10.1021/JF00087A036
  38. 10.1021/JF00097A027
  39. 10.1021/JF60201A022
  40. 10.1021/JF60218A022

Showing 40 of 77. See all references on COCONUT.

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.