Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011926

Phytochemical name: Ethyl geranate

Synonymous chemical names:
ethyl geranate

External chemical identifiers:
CID:CID_5317247, ZINC:ZINC000020230614, SureChEMBL:SCHEMBL756806

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Chemical structure information

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

InChI:
InChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,9H,5-6,8H2,1-4H3/b11-9+

InChIKey:
ZPKNTCZTABQJPS-PKNBQFBNSA-N

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

Functional groups:
COC(=O)/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: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 1.787

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Chemical structure download