Summary

IMPPAT Phytochemical identifier: IMPHY004438

Phytochemical name: Geranyl butyrate

Synonymous chemical names:
geranyl butanoate, geranyl butyrate, geranyl butyrate <-n>, geranyl n-butyrate, geranyl-n-butyrate

External chemical identifiers:
CID:5355856, ChEMBL:CHEMBL3187344, ZINC:ZINC000001677814, FDASRS:69AVH8L7KL, SureChEMBL:SCHEMBL118465, MolPort-003-960-002

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Chemical structure information

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

InChI:
InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+

InChIKey:
ZSBOMYJPSRFZAL-JLHYYAGUSA-N

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

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

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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: 1.896

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Chemical structure download