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COCONUT Compound

BUTYL PALMITATE

CNP0253124.0 · C20H40O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameBUTYL PALMITATE
IUPAC Namebutyl hexadecanoate
COCONUT IDCNP0253124.0
CAS111-06-8
InChIKeyGLYJVQDYLFAUFC-UHFFFAOYSA-N
InChIInChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3
SMILESCCCCCCCCCCCCCCCC(=O)OCCCC

Properties

Molecular FormulaC20H40O2
Molecular Weight312.54
Exact Mass312.30283
Log P (ALogP)6.81
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds17
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.22
NP-likeness0.15

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

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT

References (4)

  1. 10.1007/S10493-015-0009-Y
  2. 10.1016/J.JFCA.2008.05.006
  3. 10.1016/j.jep.2022.115738
  4. 10.1021/JF0402633

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.