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COCONUT Compound

1-HEPTADECENE

CNP0172069.0 · C17H34 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name1-HEPTADECENE
IUPAC Nameheptadec-1-ene
COCONUT IDCNP0172069.0
CAS6765-39-5, 26266-05-7, 64743-02-8
InChIKeyADOBXTDBFNCOBN-UHFFFAOYSA-N
InChIInChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3
SMILESC=CCCCCCCCCCCCCCCC

Properties

Molecular FormulaC17H34
Molecular Weight238.46
Exact Mass238.26605
Log P (ALogP)6.65
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds14
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.23
NP-likeness0.60

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassHydrocarbons
Chemical SuperclassHydrocarbons
Chemical ClassUnsaturated hydrocarbons
Chemical SubclassOlefins

Reported in GR-MAPs Plants

Oryza sativa as “Oryza sativa” in COCONUT

References (25)

  1. 10.1007/BF00989557
  2. 10.1007/BF01941041
  3. 10.1016/0031-9422(71)85104-X
  4. 10.1016/0031-9422(83)80102-2
  5. 10.1016/J.BSE.2006.03.004
  6. 10.1016/J.JPBA.2008.08.004
  7. 10.1016/J.RENENE.2017.12.012
  8. 10.1016/S0031-9422(00)81427-2
  9. 10.1016/S0031-9422(00)95203-8
  10. 10.1016/j.bse.2006.03.004
  11. 10.1021/JF00048A056
  12. 10.1021/JF00083A034
  13. 10.1021/NP50046A035
  14. 10.1055/S-2006-957420
  15. 10.1055/S-2006-960872
  16. 10.1055/S-2007-969987
  17. 10.1080/10412905.1991.9697932
  18. 10.1080/10412905.1991.9697935
  19. 10.1080/10412905.1992.9698080
  20. 10.1080/10412905.1998.9700856
  21. 10.1248/YAKUSHI1947.101.9_852
  22. 10.1271/BBB.57.1350
  23. 10.1271/BBB1961.39.2207
  24. 10.1271/NOGEIKAGAKU1924.59.389
  25. 10.1515/ZNC-1982-1-202

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.