Summary

IMPPAT Phytochemical identifier: IMPHY013864

Phytochemical name: 2',4',6'-Trimethoxyacetophenone

Synonymous chemical names:
2,4,6-trimethoxyacetophenone

External chemical identifiers:
CID:123089, ChEMBL:CHEMBL4462275, ZINC:ZINC000000282094, SureChEMBL:SCHEMBL2029772, MolPort-001-759-214

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Chemical structure information

SMILES:
COc1cc(OC)cc(c1C(=O)C)OC

InChI:
InChI=1S/C11H14O4/c1-7(12)11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3

InChIKey:
KPZWHZSIXZXDMW-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6C=O)C)))OC

Functional groups:
cC(C)=O, cOC

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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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Acyl phloroglucinols

NP-Likeness score: 0.26

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Chemical structure download