Summary

IMPPAT Phytochemical identifier: IMPHY009998

Phytochemical name: Geranyl hexanoate

Synonymous chemical names:
geranyl caproate, geranyl hexanoate, geranylhexanoate

External chemical identifiers:
CID:5365992, ZINC:ZINC000002030905, FDASRS:7YL4OO10LS, SureChEMBL:SCHEMBL874133

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Chemical structure information

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

InChI:
InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12+

InChIKey:
ARVSCQUZFFSNKF-NTCAYCPXSA-N

DeepSMILES:
CCCCCC=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

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.745

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Chemical structure download