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COCONUT Compound

(-)-Citronellal

CNP0348470.2 · C10H18O · View on COCONUT ↗

2D Structure

Identifiers

Name(-)-Citronellal
IUPAC Name(3~{S})-3,7-dimethyloct-6-enal
COCONUT IDCNP0348470.2
CAS5949-05-3
InChIKeyNEHNMFOYXAPHSD-JTQLQIEISA-N
InChIInChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1
SMILESCC(C)=CCC[C@H](C)CC=O

Properties

Molecular FormulaC10H18O
Molecular Weight154.25
Exact Mass154.13577
Log P (ALogP)2.96
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.44
NP-likeness2.57

Classification

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

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Cymbopogon winterianus as “Cymbopogon winterianus” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT
Eucalyptus citriodora as “Corymbia citriodora; Eucalyptus citriodora” in COCONUT

References (13)

  1. 10.1016/J.CHROMA.2004.03.057
  2. 10.1016/J.FCT.2008.07.017
  3. 10.1016/J.PHYMED.2008.04.018
  4. 10.1016/J.PHYTOCHEM.2009.07.031
  5. 10.1016/S0896-8446(02)00013-X
  6. 10.1021/JF00087A036
  7. 10.1021/NP400872M
  8. 10.1021/np400872m
  9. 10.1080/07373937.2011.634976
  10. 10.1080/10412905.2003.9698598
  11. 10.1080/14786410500528478
  12. 10.3390/IJMS18020452
  13. 10.3390/MOLECULES21060814

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.