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COCONUT Compound

7540-51-4

CNP0152105.2 · C10H20O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name7540-51-4
IUPAC Name(3~{S})-3,7-dimethyloct-6-en-1-ol
COCONUT IDCNP0152105.2
CAS7540-51-4
InChIKeyQMVPMAAFGQKVCJ-JTQLQIEISA-N
InChIInChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1
SMILESCC(C)=CCC[C@H](C)CCO

Properties

Molecular FormulaC10H20O
Molecular Weight156.27
Exact Mass156.15142
Log P (ALogP)2.75
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.61
NP-likeness2.50

Classification

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

Reported in GR-MAPs Plants

Eucalyptus citriodora as “Eucalyptus citriodora” in COCONUT

References (14)

  1. 10.1002/CHIN.200303162
  2. 10.1002/JPS.3030440906
  3. 10.1007/BF00565540
  4. 10.1007/BF00579167
  5. 10.1007/BF00579447
  6. 10.1007/BF00598377
  7. 10.1016/S0031-9422(00)82788-0
  8. 10.1016/S0031-9422(00)85772-6
  9. 10.1021/NP100531X
  10. 10.1055/S-0028-1097363
  11. 10.1055/S-0028-1097637
  12. 10.1055/S-0028-1099484
  13. 10.1055/S-0028-1099492
  14. 10.1186/1471-2180-11-219

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.