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COCONUT Compound

15-Methylhexadecanoic acid

CNP0319313.0 · C17H34O2 · View on COCONUT ↗

2D Structure

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Identifiers

Name15-Methylhexadecanoic acid
IUPAC Name15-methylhexadecanoic acid
COCONUT IDCNP0319313.0
CAS1603-03-8
InChIKeyIIUXHTGBZYEGHI-UHFFFAOYSA-N
InChIInChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
SMILESCC(C)CCCCCCCCCCCCCC(=O)O

Properties

Molecular FormulaC17H34O2
Molecular Weight270.46
Exact Mass270.25588
Log P (ALogP)5.80
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds14
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.41
NP-likeness0.52

Classification

NP PathwayFatty acids
NP SuperclassFatty Acids and Conjugates
NP ClassBranched fatty acids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty acids and conjugates

Reported in GR-MAPs Plants

Nepeta cataria as “Nepeta cataria” in COCONUT

References (19)

  1. 10.1007/BF02535668
  2. 10.1007/BF02536001
  3. 10.1007/BF02536002
  4. 10.1007/BF02578249
  5. 10.1007/S11306-007-0058-2
  6. 10.1016/0031-9422(96)00236-1
  7. 10.1016/S0031-9422(98)00111-3
  8. 10.1021/JO00275A032
  9. 10.1021/NP000537Q
  10. 10.1021/NP50070A010
  11. 10.1021/NP50073A041
  12. 10.1021/NP50100A032
  13. 10.1021/NP50102A012
  14. 10.1099/IJS.0.029389-0
  15. 10.1099/ijs.0.029389-0
  16. 10.1271/BBB.57.1350
  17. 10.2307/30047228
  18. 10.3389/FMICB.2018.01302
  19. 10.3389/fmicb.2018.01302

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.