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COCONUT Compound

(S)-1-Octen-3-ol

CNP0246419.1 · C8H16O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(S)-1-Octen-3-ol
IUPAC Name(3~{S})-oct-1-en-3-ol
COCONUT IDCNP0246419.1
CAS24587-53-9
InChIKeyVSMOENVRRABVKN-MRVPVSSYSA-N
InChIInChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1
SMILESC=C[C@@H](O)CCCCC

Properties

Molecular FormulaC8H16O
Molecular Weight128.22
Exact Mass128.12012
Log P (ALogP)2.11
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.44
NP-likeness2.08

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

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Artemisia annua as “Artemisia annua; Artemisia annua L.” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT
Emblica officinalis as “Phyllanthus emblica” in COCONUT

References (19)

  1. 10.1002/HLCA.19720550603
  2. 10.1007/S11418-007-0175-2
  3. 10.1016/0040-4020(72)80148-0
  4. 10.1016/J.CHROMA.2014.10.058
  5. 10.1016/J.FOODCHEM.2006.01.045
  6. 10.1016/J.FOODCHEM.2013.11.092
  7. 10.1016/J.FOODRES.2012.03.015
  8. 10.1016/J.IJFOODMICRO.2008.10.017
  9. 10.1016/J.JPLPH.2018.10.006
  10. 10.1016/S0031-9422(02)00214-5
  11. 10.1016/S0031-9422(97)00119-2
  12. 10.1016/S0308-8146(00)00187-4
  13. 10.1021/JF0402633
  14. 10.1021/jf070524j
  15. 10.1055/S-2004-827162
  16. 10.1080/0972060X.2013.764189
  17. 10.1631/JZUS.B1200086
  18. 10.3390/MOLECULES200712093
  19. 10.3844/AJBBSP.2008.277.278

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.