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COCONUT Compound

CNP0389633.1

CNP0389633.1 · C8H12O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0389633.1
InChIKeyLWRKMRFJEUFXIB-YTXTXJHMSA-N
InChIInChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+
SMILESCC/C=C/C=C/C(C)=O

Properties

Molecular FormulaC8H12O
Molecular Weight124.18
Exact Mass124.08882
Log P (ALogP)2.10
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.42
NP-likeness2.10

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassOxygenated hydrocarbons
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT

References (4)

  1. 10.1002/FFJ.1588
  2. 10.1021/JF00055A023
  3. 10.1021/jf00055a023
  4. 10.1080/0972060X.2014.895210

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.