Summary

IMPPAT Phytochemical identifier: IMPHY015566

Phytochemical name: cis-3-Hexenyl salicylate

Synonymous chemical names:
(z)-3-hexenyl salicylate, (z)-3­-hexenyl salicylate, cis-hex-3-enyl salicylate

External chemical identifiers:
CID:5371102, ChEMBL:CHEMBL1897308, ChEBI:88833, ZINC:ZINC000004474602, SureChEMBL:SCHEMBL111557, MolPort-003-960-201

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Chemical structure information

SMILES:
CC/C=CCCOC(=O)c1ccccc1O

InChI:
InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3-

InChIKey:
IEPWIPZLLIOZLU-ARJAWSKDSA-N

DeepSMILES:
CC/C=CCCOC=O)cccccc6O

Functional groups:
C/C=CC, cC(=O)OC, cO

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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: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.738

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Chemical structure download