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COCONUT Compound

propionic acid

CNP0572679.0 · C3H6O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namepropionic acid
IUPAC Namepropionic acid
COCONUT IDCNP0572679.0
CAS79-09-4, 68937-68-8, 68990-37-4, 90990-11-7
InChIKeyXBDQKXXYIPTUBI-UHFFFAOYSA-N
InChIInChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
SMILESCCC(=O)O

Properties

Molecular FormulaC3H6O2
Molecular Weight74.08
Exact Mass74.03678
Log P (ALogP)0.48
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.49
NP-likeness0.28

Classification

NP PathwayFatty acids
NP SuperclassFatty Acids and Conjugates
NP ClassBranched fatty acids
Chemical SuperclassOrganic acids and derivatives
Chemical ClassCarboxylic acids and derivatives
Chemical SubclassCarboxylic acids

Reported in GR-MAPs Plants

Pelargonium graveolens as “Pelargonium graveolens” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT

References (36)

  1. 10.1006/JFCA.1997.0535
  2. 10.1007/BF00564453
  3. 10.1007/BF00568254
  4. 10.1007/BF00988429
  5. 10.1007/BF02036652
  6. 10.1007/BF02984953
  7. 10.1007/S10295-003-0073-X
  8. 10.1007/S11306-016-1051-4
  9. 10.1016/0378-1097(91)90390-v
  10. 10.1016/J.IJFOODMICRO.2013.03.002
  11. 10.1016/S0031-9422(00)94756-3
  12. 10.1016/S0031-9422(97)00990-4
  13. 10.1016/S0378-1119(02)00699-6
  14. 10.1016/j.ijfoodmicro.2015.07.025
  15. 10.1016/s0378-1119(02)00699-6
  16. 10.1017/S0266467411000411
  17. 10.1021/AC2001109
  18. 10.1021/CB3004226
  19. 10.1021/ES9812296
  20. 10.1021/JF60160A010
  21. 10.1021/JF60197A010
  22. 10.1021/JF60199A018
  23. 10.1021/JF60214A042
  24. 10.1021/NP030197J
  25. 10.1021/NP50041A038
  26. 10.1038/NBT.2488
  27. 10.1038/nbt.2488
  28. 10.1055/S-0028-1099948
  29. 10.1073/PNAS.0609709104
  30. 10.1080/10412905.1999.9701065
  31. 10.1263/JBB.105.655
  32. 10.1271/BBB.62.902
  33. 10.1271/bbb.62.902
  34. 10.2478/v10222-011-0035-3
  35. 10.3389/FMOLB.2018.00096
  36. 10.7235/HORT.2013.12200

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.