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COCONUT Compound

(R)-Linalyl acetate

CNP0150444.1 · C12H20O2 · View on COCONUT ↗

2D Structure

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Identifiers

Name(R)-Linalyl acetate
IUPAC Name[(1~{R})-1,5-dimethyl-1-vinyl-hex-4-enyl] acetate
COCONUT IDCNP0150444.1
CAS16509-46-9
InChIKeyUWKAYLJWKGQEPM-LBPRGKRZSA-N
InChIInChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m0/s1
SMILESC=C[C@@](C)(CCC=C(C)C)OC(C)=O

Properties

Molecular FormulaC12H20O2
Molecular Weight196.29
Exact Mass196.14633
Log P (ALogP)3.24
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.50
NP-likeness2.50

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassAcyclic monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Artemisia annua as “Artemisia annua” in COCONUT
Daucus carota as “Daucus carota” in COCONUT

References (11)

  1. 10.1006/JFCA.1999.0841
  2. 10.1007/BF00579141
  3. 10.1016/J.CHROMA.2014.10.058
  4. 10.1016/J.EXPPARA.2013.01.018
  5. 10.1016/J.PHYTOCHEM.2006.04.025
  6. 10.1016/S0031-9422(00)83943-6
  7. 10.1016/S0031-9422(97)00762-0
  8. 10.1016/S0896-8446(02)00013-X
  9. 10.1055/S-2004-827162
  10. 10.5650/JOS1956.23.246
  11. 10.5897/JMPR11.972

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.