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COCONUT Compound

Nerylacetone

CNP0288544.2 · C13H22O · View on COCONUT ↗

2D Structure

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Identifiers

NameNerylacetone
IUPAC Name(5Z)-6,10-dimethylundeca-5,9-dien-2-one
COCONUT IDCNP0288544.2
CAS3879-26-3, 68228-05-7
InChIKeyHNZUNIKWNYHEJJ-XFXZXTDPSA-N
InChIInChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9-
SMILESCC(=O)CC/C=C(/C)CCC=C(C)C

Properties

Molecular FormulaC13H22O
Molecular Weight194.32
Exact Mass194.16707
Log P (ALogP)4.05
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds6
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.58
NP-likeness2.12

Classification

NP PathwayFatty acids
NP SuperclassApocarotenoids
NP ClassApocarotenoids (Ψ-)
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Azadirachta indica as “Azadirachta indica” in COCONUT

References (11)

  1. 10.1016/J.PHYTOCHEM.2005.04.006
  2. 10.1016/J.PHYTOCHEM.2009.06.013
  3. 10.1016/S0308-8146(00)00187-4
  4. 10.1021/JF00055A023
  5. 10.1080/0972060X.2010.10643835
  6. 10.1080/10412905.1993.9698205
  7. 10.1080/10412905.1993.9698253
  8. 10.1080/10412905.1996.9700555
  9. 10.1080/10412905.2004.9698688
  10. 10.1177/1934578x0800300416
  11. 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.