|
Menu

COCONUT Compound

METHYL HEPTADECANOATE

CNP0180209.0 · C18H36O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameMETHYL HEPTADECANOATE
IUPAC Namemethyl heptadecanoate
COCONUT IDCNP0180209.0
CAS1731-92-6
InChIKeyHUEBIMLTDXKIPR-UHFFFAOYSA-N
InChIInChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3
SMILESCCCCCCCCCCCCCCCCC(=O)OC

Properties

Molecular FormulaC18H36O2
Molecular Weight284.48
Exact Mass284.27153
Log P (ALogP)6.03
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds15
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.27
NP-likeness0.24

Classification

NP PathwayFatty acids
NP SuperclassFatty esters
NP ClassWax monoesters
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty acid esters

Reported in GR-MAPs Plants

Andrographis paniculata as “Andrographis paniculata” in COCONUT

References (10)

  1. 10.1002/JSSC.200900378
  2. 10.1007/BF02536024
  3. 10.1021/NP50061A026
  4. 10.1055/S-0028-1099558
  5. 10.1080/00021369.1987.10868496
  6. 10.1080/14786419.2017.1278596
  7. 10.1155/2014/635240
  8. 10.1271/BBB.57.1350
  9. 10.1271/BBB1961.52.1053
  10. 10.14233/ajchem.2014.15623

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.