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COCONUT Compound

ISOBUTYRIC ACID

CNP0197560.0 · C4H8O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameISOBUTYRIC ACID
IUPAC Name2-methylpropanoic acid
COCONUT IDCNP0197560.0
CAS79-31-2
InChIKeyKQNPFQTWMSNSAP-UHFFFAOYSA-N
InChIInChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
SMILESCC(C)C(=O)O

Properties

Molecular FormulaC4H8O2
Molecular Weight88.11
Exact Mass88.05243
Log P (ALogP)0.73
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness0.44

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
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Mentha piperita as “Mentha X piperita” in COCONUT

References (37)

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  2. 10.1002/JLAC.18731700309
  3. 10.1002/JSFA.8889
  4. 10.1006/JFCA.1997.0535
  5. 10.1007/BF00988299
  6. 10.1007/BF00988429
  7. 10.1007/BF02036652
  8. 10.1007/S11418-007-0221-0
  9. 10.1007/s00216-012-6339-2
  10. 10.1007/s11418-007-0221-0
  11. 10.1016/0305-1978(94)90067-1
  12. 10.1016/J.CHROMA.2004.03.057
  13. 10.1016/J.ENVINT.2009.12.006
  14. 10.1016/J.IJFOODMICRO.2013.03.002
  15. 10.1016/S0040-4039(00)93477-4
  16. 10.1016/S1875-5364(16)60004-3
  17. 10.1021/ACS.JAFC.9B05174
  18. 10.1021/JF00069A050
  19. 10.1021/JF0402633
  20. 10.1021/JF60160A010
  21. 10.1021/JF60197A010
  22. 10.1021/JF60199A018
  23. 10.1021/JF60209A051
  24. 10.1021/JF60227A034
  25. 10.1021/jf60224a046
  26. 10.1021/pr2003598
  27. 10.1055/S-2007-969621
  28. 10.1080/10412905.1991.9700498
  29. 10.1080/10412905.1995.9698475
  30. 10.1080/10412905.1997.9700727
  31. 10.1088/1752-7155/8/1/014001
  32. 10.1093/pcp/pcn183
  33. 10.1248/CPB.33.4091
  34. 10.1248/CPB.39.3272
  35. 10.1271/NOGEIKAGAKU1924.59.389
  36. 10.1271/NOGEIKAGAKU1924.61.1119
  37. 10.3389/FMOLB.2018.00096

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.