|
Menu

COCONUT Compound

3016-19-1

CNP0248120.4 · C10H16 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name3016-19-1
IUPAC Name(4E,6E)-2,6-dimethylocta-2,4,6-triene
COCONUT IDCNP0248120.4
CAS3016-19-1, 673-84-7, CAS-673-84-7
InChIKeyGQVMHMFBVWSSPF-SOYUKNQTSA-N
InChIInChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+
SMILESC/C=C(C)/C=C/C=C(C)C

Properties

Molecular FormulaC10H16
Molecular Weight136.24
Exact Mass136.12520
Log P (ALogP)3.48
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness2.83

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassAcyclic monoterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Cymbopogon flexuosus as “Cymbopogon flexuosus” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus carota” in COCONUT

References (34)

  1. 10.1002/BMC.696
  2. 10.1002/FFJ.2730020106
  3. 10.1002/FFJ.2730030204
  4. 10.1007/BF01959202
  5. 10.1007/BF02269705
  6. 10.1016/0031-9422(95)00183-8
  7. 10.1016/J.CHROMA.2014.10.058
  8. 10.1016/J.FOODCHEM.2013.11.092
  9. 10.1016/J.FOODRES.2018.12.054
  10. 10.1016/J.PHYMED.2011.12.003
  11. 10.1016/J.PHYTOCHEM.2009.07.031
  12. 10.1016/J.PHYTOCHEM.2011.09.002
  13. 10.1021/ACS.JAFC.5B00546
  14. 10.1021/JF9702149
  15. 10.1021/NP50046A033
  16. 10.1055/S-2006-960939
  17. 10.1080/0972060X.2007.10643581
  18. 10.1080/10412905.1991.9697950
  19. 10.1080/10412905.1991.9697971
  20. 10.1080/10412905.1991.9697980
  21. 10.1080/10412905.1991.9697985
  22. 10.1080/10412905.1994.9699366
  23. 10.1080/10412905.1995.9698530
  24. 10.1080/10412905.1998.9701003
  25. 10.1080/10412905.2004.9698744
  26. 10.1080/10412905.2007.9699946
  27. 10.1080/10412905.2010.9700320
  28. 10.1080/10412905.2012.747271
  29. 10.1080/10412905.2013.796498
  30. 10.1080/14620316.1988.11515884
  31. 10.1111/J.1365-2621.1985.TB13419.X
  32. 10.1111/J.1432-1033.1988.TB13741.X
  33. 10.1186/1756-3305-7-407
  34. 10.3390/MOLECULES200610298

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.