Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000049

Phytochemical name: Neryl acetate

Synonymous chemical names:
neryl acetate, nerol acetate, Nerol acetate, neryl-acetate, nerylacetate, neryl acetate (impure), Neryl acetate, neryl acetate, nerol and its acetate, cis-geranyl acetate

External chemical identifiers:
CID:CID_1549025, ChEMBL:CHEMBL2268549, ChEBI:CHEBI:141210, ZINC:ZINC000004528568, FDASRS:OF82IJU18H, SureChEMBL:SCHEMBL236190, MolPort-001-769-752

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Chemical structure information

SMILES:
C/C(=C/COC(=O)C)/CCC=C(C)C

InChI:
InChI=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-

InChIKey:
HIGQPQRQIQDZMP-FLIBITNWSA-N

DeepSMILES:
C/C=C/COC=O)C)))))/CCC=CC)C

Functional groups:
C/C=C(/C)C, COC(C)=O, CC=C(C)C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.401

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Chemical structure download