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COCONUT Compound

ETHYL VINYL KETONE

CNP0362181.0 · C5H8O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameETHYL VINYL KETONE
IUPAC Namepent-1-en-3-one
COCONUT IDCNP0362181.0
CAS1629-58-9
InChIKeyJLIDVCMBCGBIEY-UHFFFAOYSA-N
InChIInChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3
SMILESC=CC(=O)CC

Properties

Molecular FormulaC5H8O
Molecular Weight84.12
Exact Mass84.05751
Log P (ALogP)1.15
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.46
NP-likeness1.13

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassOxygenated hydrocarbons
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassAcryloyl compounds

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (10)

  1. 10.1002/FFJ.1248
  2. 10.1016/J.CHROMA.2004.03.057
  3. 10.1016/S0031-9422(97)00119-2
  4. 10.1021/JF00068A014
  5. 10.1021/JF00069A050
  6. 10.1021/JF00122A019
  7. 10.1021/JF902669D
  8. 10.1021/jf990116i
  9. 10.1088/1752-7155/2/3/037023
  10. 10.1088/1752-7155/8/1/014001

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.