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COCONUT Compound

4221-98-1

CNP0162506.2 · C10H16 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name4221-98-1
IUPAC Name(5~{R})-5-isopropyl-2-methyl-cyclohexa-1,3-diene
COCONUT IDCNP0162506.2
InChIKeyOGLDWXZKYODSOB-SNVBAGLBSA-N
InChIInChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1
SMILESCC1=CC[C@H](C(C)C)C=C1

Properties

Molecular FormulaC10H16
Molecular Weight136.24
Exact Mass136.12520
Log P (ALogP)3.16
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.52
NP-likeness2.83

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassMonocyclic monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (52)

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  9. 10.1007/BF00600858
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  16. 10.1016/J.FOODRES.2012.03.015
  17. 10.1016/J.FOODRES.2018.12.054
  18. 10.1016/J.INDCROP.2013.06.023
  19. 10.1016/J.JPLPH.2018.10.006
  20. 10.1016/S0031-9422(00)80081-3
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  23. 10.1016/S0031-9422(02)00477-6
  24. 10.1016/S0031-9422(98)00105-8
  25. 10.1016/j.cgh.2013.02.015
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  29. 10.1021/JF00094A032
  30. 10.1021/JF030212Q
  31. 10.1021/JO040272A
  32. 10.1021/NP030475E
  33. 10.1021/np50075a010
  34. 10.1039/JR9370000986
  35. 10.1055/S-2004-827162
  36. 10.1071/ch9600357
  37. 10.1080/0972060X.2010.10643892
  38. 10.1080/0972060X.2013.813219
  39. 10.1080/10412905.1989.9697790
  40. 10.1080/10412905.1994.9698337

Showing 40 of 52. 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.