Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002183

Phytochemical name: Neryl propionate

Synonymous chemical names:
neryl propanoate, Neryl propionate, neryl propionate

External chemical identifiers:
CID:CID_5365982, ChEBI:CHEBI:174072, ZINC:ZINC000001851030, FDASRS:FAS39QE02Z, SureChEMBL:SCHEMBL1532465

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Chemical structure information

SMILES:
CCC(=O)OC/C=C(\CCC=C(C)C)/C

InChI:
InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-

InChIKey:
BYCHQEILESTMQU-XFXZXTDPSA-N

DeepSMILES:
CCC=O)OC/C=C\CCC=CC)C)))))/C

Functional groups:
COC(C)=O, C/C=C(\C)C, 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: Fatty acids, Terpenoids

NP Classifier Superclass: Monoterpenoids, Fatty esters

NP Classifier Class: Acyclic monoterpenoids, Wax monoesters

NP-Likeness score: 1.983

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Chemical structure download