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COCONUT Compound

Neryl acetate

CNP0301697.1 · C12H20O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameNeryl acetate
IUPAC Name[(2Z)-3,7-dimethylocta-2,6-dienyl] acetate
COCONUT IDCNP0301697.1
CAS141-12-8, CAS-141-12-8
InChIKeyHIGQPQRQIQDZMP-FLIBITNWSA-N
InChIInChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-
SMILESCC(=O)OC/C=C(/C)CCC=C(C)C

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-likeness2.40

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassAcyclic monoterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT
Cymbopogon martini as “Cymbopogon martinii” in COCONUT

References (78)

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Showing 40 of 78. See all references on COCONUT.

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.