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COCONUT Compound

(-)-Myrtenyl acetate

CNP0339292.1 · C12H18O2 · View on COCONUT ↗

2D Structure

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Identifiers

Name(-)-Myrtenyl acetate
IUPAC Name[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
COCONUT IDCNP0339292.1
CAS36203-31-3
InChIKeyBKATZVAUANSCKN-QWRGUYRKSA-N
InChIInChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3/t10-,11-/m0/s1
SMILESCC(=O)OCC1=CC[C@H]2C[C@@H]1C2(C)C

Properties

Molecular FormulaC12H18O2
Molecular Weight194.27
Exact Mass194.13068
Log P (ALogP)2.54
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.50
NP-likeness2.08

Classification

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

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT

References (6)

  1. 10.1002/CBDV.201000034
  2. 10.1016/0031-9422(79)80043-6
  3. 10.1016/0031-9422(95)00492-P
  4. 10.1016/S0031-9422(00)81692-1
  5. 10.1021/JF60201A021
  6. 10.1139/V69-334

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.