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COCONUT Compound

ISOAMYL ISOVALERATE

CNP0335578.0 · C10H20O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameISOAMYL ISOVALERATE
IUPAC Nameisopentyl 3-methylbutanoate
COCONUT IDCNP0335578.0
CAS659-70-1
InChIKeyXINCECQTMHSORG-UHFFFAOYSA-N
InChIInChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
SMILESCC(C)CCOC(=O)CC(C)C

Properties

Molecular FormulaC10H20O2
Molecular Weight172.27
Exact Mass172.14633
Log P (ALogP)2.62
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.60
NP-likeness0.35

Classification

NP PathwayFatty acids
NP SuperclassFatty esters
NP ClassWax monoesters
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty acid esters

Reported in GR-MAPs Plants

Valeriana jatamansi as “Valeriana jatamansi” in COCONUT

References (20)

  1. 10.1002/CBDV.201100059
  2. 10.1002/FFJ.2730090305
  3. 10.1002/FFJ.2730100605
  4. 10.1002/PCA.2413
  5. 10.1002/ffj.2730100206
  6. 10.1016/0031-9422(92)80396-V
  7. 10.1016/S0031-9422(00)94539-4
  8. 10.1016/s0031-9422(00)94539-4
  9. 10.1021/NP50041A034
  10. 10.1055/S-2006-961490
  11. 10.1080/10412905.1991.9697921
  12. 10.1080/10412905.1991.9697939
  13. 10.1080/10412905.1991.9697984
  14. 10.1080/10412905.2000.9699524
  15. 10.1080/14786411003792165
  16. 10.1093/chromsci/46.2.157
  17. 10.1271/NOGEIKAGAKU1924.67.1417
  18. 10.1371/journal.pone.0093189
  19. 10.3109/13880209109082876
  20. 10.3390/10101232

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.