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COCONUT Compound

(R)-(+)-Citronellal

CNP0348470.1 · C10H18O · View on COCONUT ↗

2D Structure

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Identifiers

Name(R)-(+)-Citronellal
IUPAC Name(3~{R})-3,7-dimethyloct-6-enal
COCONUT IDCNP0348470.1
CAS2385-77-5
InChIKeyNEHNMFOYXAPHSD-SNVBAGLBSA-N
InChIInChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/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

Catharanthus roseus as “Catharanthus roseus” 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 “Eucalyptus citriodora” in COCONUT

References (8)

  1. 10.1002/(sici)1099-1026(199909/10)14:5<322::aid-ffj837>3.0.co;2-4
  2. 10.1002/FFJ.1003
  3. 10.1002/RECL.19400590203
  4. 10.1007/BF00579447
  5. 10.1016/s0021-9673(99)01009-2
  6. 10.1055/S-0028-1099422
  7. 10.1055/S-0028-1099484
  8. 10.1139/V69-334

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.