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COCONUT Compound

Eugenol acetate

CNP0316524.0 · C12H14O3 · View on COCONUT ↗

This compound is also curated in GR-MAPs, with spectra, bioactivity and 3D structure: view GR-MAPs record MOL72

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameEugenol acetate
IUPAC Name(4-allyl-2-methoxy-phenyl) acetate
COCONUT IDCNP0316524.0
CAS93-28-7
InChIKeySCCDQYPEOIRVGX-UHFFFAOYSA-N
InChIInChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3
SMILESC=CCC1=CC=C(OC(C)=O)C(OC)=C1

Properties

Molecular FormulaC12H14O3
Molecular Weight206.24
Exact Mass206.09429
Log P (ALogP)2.35
TPSA35.53
H-Bond Donors / Acceptors0 / 3
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.43
NP-likeness0.63

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylpropanoids (C6-C3)
NP ClassCinnamic acids and derivatives
Chemical SuperclassBenzenoids
Chemical ClassPhenol esters
Chemical SubclassPhenol esters

Reported in GR-MAPs Plants

Cinnamomum verum as “Cinnamomum verum; Cinnamomum zeylanicum” in COCONUT

References (20)

  1. 10.1002/CBDV.201100039
  2. 10.1016/0952-3278(93)90116-E
  3. 10.1016/J.FOODCHEM.2010.08.043
  4. 10.1016/J.PHYTOCHEM.2003.08.004
  5. 10.1016/S0031-9422(00)80814-6
  6. 10.1016/S2221-1691(14)60204-5
  7. 10.1021/JF040102Z
  8. 10.1021/JF051513Y
  9. 10.1021/JF60218A031
  10. 10.1055/S-0028-1099572
  11. 10.1055/S-2006-959506
  12. 10.1080/10412905.1991.9697952
  13. 10.1080/10412905.1992.9698084
  14. 10.1080/10412905.1993.9698170
  15. 10.1080/10412905.1993.9698205
  16. 10.1080/10412905.1994.9698334
  17. 10.1080/10412905.1994.9698360
  18. 10.1080/10412905.1995.9700524
  19. 10.1093/JISESA/IEU175
  20. 10.1271/BBB1961.49.1583

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.