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COCONUT Compound

3-Methylbutanal

CNP0200023.0 · C5H10O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name3-Methylbutanal
IUPAC Name3-methylbutanal
COCONUT IDCNP0200023.0
CAS590-86-3, 26140-47-6
InChIKeyYGHRJJRRZDOVPD-UHFFFAOYSA-N
InChIInChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
SMILESCC(C)CC=O

Properties

Molecular FormulaC5H10O
Molecular Weight86.13
Exact Mass86.07316
Log P (ALogP)1.23
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.46
NP-likeness1.59

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassFatty aldehydes
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (39)

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  24. 10.1021/jf011456i
  25. 10.1055/S-2007-969442
  26. 10.1071/CH9600357
  27. 10.1071/bt9810605
  28. 10.1071/ch9640283
  29. 10.1080/10412905.1991.9697906
  30. 10.1080/10412905.1991.9697935
  31. 10.1080/10412905.1994.9698327
  32. 10.1080/10412905.1994.9698335
  33. 10.1080/10412905.1995.9698501
  34. 10.1080/10412905.2002.9699852
  35. 10.1080/10942912.2016.1155057
  36. 10.1088/1752-7155/8/1/014001
  37. 10.1271/BBB1961.47.483
  38. 10.21273/HORTSCI.25.5.556
  39. 10.5935/0103-5053.20160142

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.