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COCONUT Compound

(E)-beta-ocimene

CNP0295010.1 · C10H16 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(E)-beta-ocimene
IUPAC Name(3E)-3,7-dimethylocta-1,3,6-triene
COCONUT IDCNP0295010.1
CAS3779-61-1, 3779-61-1 13877-91-3, 27400-72-2
InChIKeyIHPKGUQCSIINRJ-CSKARUKUSA-N
InChIInChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+
SMILESC=C/C(C)=C/CC=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 Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.41
NP-likeness2.78

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassAcyclic monoterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Pelargonium graveolens as “Pelargonium graveolens” in COCONUT
Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Tagetes erecta as “Tagetes erecta” in COCONUT
Ocimum basilicum as “Ocimum basilicum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Artemisia annua as “Artemisia Annua” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Mentha piperita as “Mentha piperita” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus Officinalis; Rosmarinus officinalis L.” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Piper auritum as “Piper auritum” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT
Hyssopus officinalis as “Hyssopus officinalis” in COCONUT
Azadirachta indica as “Azadirachta indica” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT
Cinnamomum verum as “Cinnamomum zeylanicum” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (392)

  1. 10.1002/(SICI)1097-0231(199608)10:11<1345::AID-RCM631>3.0.CO;2-4
  2. 10.1002/(SICI)1099-1026(199701)12:1<47::AID-FFJ610>3.0.CO;2-7
  3. 10.1002/(SICI)1099-1026(199907/08)14:4<230::AID-FFJ816>3.0.CO;2-L
  4. 10.1002/(SICI)1099-1026(199909/10)14:5<265::AID-FFJ822>3.0.CO;2-A
  5. 10.1002/(SICI)1099-1026(199911/12)14:6<393::AID-FFJ849>3.0.CO;2-5
  6. 10.1002/(SICI)1099-1026(200003/04)15:2<100::AID-FFJ874>3.0.CO;2-Y
  7. 10.1002/(SICI)1099-1565(199909/10)10:5<241::AID-PCA460>3.0.CO;2-5
  8. 10.1002/(SICI)1099-1573(199605)10:3<211::AID-PTR813>3.0.CO;2-7
  9. 10.1002/(SICI)1099-1573(199702)11:1<67::AID-PTR29>3.0.CO;2-I
  10. 10.1002/(SICI)1099-1573(1998)12:1+<S117::AID-PTR269>3.0.CO;2-2
  11. 10.1002/1099-1026(200005/06)15:3<201::AID-FFJ893>3.0.CO;2-I
  12. 10.1002/1099-1026(200009/10)15:5<299::AID-FFJ911>3.0.CO;2-I
  13. 10.1002/9780470744307.gat218
  14. 10.1002/CBDV.201100135
  15. 10.1002/CBDV.201400051
  16. 10.1002/CBDV.201400340
  17. 10.1002/CBDV.201700436
  18. 10.1002/CBDV.201800531
  19. 10.1002/CJOC.201180379
  20. 10.1002/ECE3.5390
  21. 10.1002/FFJ.1175
  22. 10.1002/FFJ.1187
  23. 10.1002/FFJ.1279
  24. 10.1002/FFJ.1305
  25. 10.1002/FFJ.1582
  26. 10.1002/FFJ.1804
  27. 10.1002/FFJ.2730020110
  28. 10.1002/FFJ.2730030208
  29. 10.1002/FFJ.2730040206
  30. 10.1002/FFJ.2730040411
  31. 10.1002/FFJ.2730050205
  32. 10.1002/FFJ.2730060307
  33. 10.1002/FFJ.2730070108
  34. 10.1002/FFJ.2730070603
  35. 10.1002/FFJ.2730090305
  36. 10.1002/FFJ.2730100204
  37. 10.1002/FFJ.2730100605
  38. 10.1002/FFJ.2730100609
  39. 10.1002/FFJ.3227
  40. 10.1002/FFJ.983

Showing 40 of 392. 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.