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COCONUT Compound

1-UNDECANOL

CNP0115710.0 · C11H24O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name1-UNDECANOL
IUPAC Nameundecan-1-ol
COCONUT IDCNP0115710.0
CAS112-42-5, 30207-98-8, 143819-62-9
InChIKeyKJIOQYGWTQBHNH-UHFFFAOYSA-N
InChIInChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3
SMILESCCCCCCCCCCCO

Properties

Molecular FormulaC11H24O
Molecular Weight172.31
Exact Mass172.18272
Log P (ALogP)3.51
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds9
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.53
NP-likeness0.63

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassFatty alcohols
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty alcohols

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Emblica officinalis as “Phyllanthus emblica” in COCONUT

References (13)

  1. 10.1002/1099-1026(200005/06)15:3<182::AID-FFJ888>3.0.CO;2-X
  2. 10.1002/CBDV.201800531
  3. 10.1016/S0031-9422(00)80558-0
  4. 10.1021/NP50046A035
  5. 10.1055/S-2006-960872
  6. 10.1080/00021369.1989.10869813
  7. 10.1080/10412905.1991.9697956
  8. 10.1080/10412905.1993.9698191
  9. 10.1080/10412905.1995.9698514
  10. 10.1080/10412905.1999.9701062
  11. 10.1089/JMF.2007.0679
  12. 10.3136/FSTR.7.200
  13. 10.5530/PJ.2016.3.3

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.