Summary

IMPPAT Phytochemical identifier: IMPHY017610

Phytochemical name: Eugenyl hexanoate

Synonymous chemical names:
eugenyl hexanoate

External chemical identifiers:
CID:6428968, ChEMBL:CHEMBL4173734, SureChEMBL:SCHEMBL20723700

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Chemical structure information

SMILES:
CCCCCC(=O)Oc1ccc(cc1OC)CC=C

InChI:
InChI=1S/C16H22O3/c1-4-6-7-9-16(17)19-14-11-10-13(8-5-2)12-15(14)18-3/h5,10-12H,2,4,6-9H2,1,3H3

InChIKey:
CBTUXJRFSPCNEZ-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)Occcccc6OC))))CC=C

Functional groups:
C=CC, cOC, cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenol esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.372

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Chemical structure download