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COCONUT Compound

DECYL ACETATE

CNP0190607.0 · C12H24O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameDECYL ACETATE
IUPAC Namedecyl acetate
COCONUT IDCNP0190607.0
CAS112-17-4
InChIKeyNUPSHWCALHZGOV-UHFFFAOYSA-N
InChIInChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3
SMILESCCCCCCCCCCOC(C)=O

Properties

Molecular FormulaC12H24O2
Molecular Weight200.32
Exact Mass200.17763
Log P (ALogP)3.69
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds9
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.42
NP-likeness0.53

Classification

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

Reported in GR-MAPs Plants

Mentha Arvensis as “Mentha arvensis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT

References (20)

  1. 10.1002/HLCA.19630460506
  2. 10.1007/BF02269705
  3. 10.1016/0040-4039(96)00050-0
  4. 10.1016/J.ACA.2004.09.082
  5. 10.1016/S0031-9422(00)81276-5
  6. 10.1021/JF00019A020
  7. 10.1021/JF00122A019
  8. 10.1021/NP50034A039
  9. 10.1038/NCHEMBIO.1476
  10. 10.1055/S-2006-962745
  11. 10.1055/S-2007-969621
  12. 10.1080/10412905.1992.9698110
  13. 10.1080/10412905.1993.9698179
  14. 10.1080/10412905.1993.9698191
  15. 10.1080/10412905.1995.9698514
  16. 10.1080/10412905.1998.9700991
  17. 10.1248/YAKUSHI1947.99.11_1116
  18. 10.1271/BBB1961.47.1841
  19. 10.1271/BBB1961.55.2571
  20. 10.5530/PJ.2016.3.3

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.