Summary

IMPPAT Phytochemical identifier: IMPHY011035

Phytochemical name: Phenethyl tiglate

Synonymous chemical names:
2-phenyl ethyl tiglate, 2-phenylethyl tiglate, phenylethyl tiglate

External chemical identifiers:
CID:5357002, ChEMBL:CHEMBL3560718, ZINC:ZINC000001695484, FDASRS:121LO7146V, SureChEMBL:SCHEMBL873497, MolPort-003-960-045

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Chemical structure information

SMILES:
C/C=C(/C(=O)OCCc1ccccc1)C

InChI:
InChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+

InChIKey:
KVMWYGAYARXPOL-QDEBKDIKSA-N

DeepSMILES:
C/C=C/C=O)OCCcccccc6))))))))))C

Functional groups:
C/C=C(C)C(=O)OC

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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: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP-Likeness score: 0.944

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Chemical structure download