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COCONUT Compound

(2~{Z},6~{Z},10~{S})-10-isopropyl-3,7-dimethyl-cyclodeca-2,6-dien-1-one

CNP0219204.4 · C15H24O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

IUPAC Name(2~{Z},6~{Z},10~{S})-10-isopropyl-3,7-dimethyl-cyclodeca-2,6-dien-1-one
COCONUT IDCNP0219204.4
InChIKeyRESNWHKKMVJDFA-AWOVNWSUSA-N
InChIInChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14H,5,7-9H2,1-4H3/b12-6-,13-10-/t14-/m0/s1
SMILESC/C1=C/C(=O)[C@H](C(C)C)CC/C(C)=C\CC1

Properties

Molecular FormulaC15H24O
Molecular Weight220.36
Exact Mass220.18272
Log P (ALogP)4.29
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.60
NP-likeness2.48

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassGermacrane sesquiterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassSesquiterpenoids

Reported in GR-MAPs Plants

Acorus calamus as “Acorus Calamus; Acorus calamus L.” in COCONUT

References (2)

  1. 10.1002/food.19880321030
  2. 10.1080/00021369.1985.10866891

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.