Summary

IMPPAT Phytochemical identifier: IMPHY002894

Phytochemical name: 3',4',5'-Trimethoxyacetophenone

Synonymous chemical names:
3,4,5-trimethoxyacetophenone

External chemical identifiers:
CID:14345, ChEBI:86547, ZINC:ZINC000000057170, FDASRS:35KU75558G, SureChEMBL:SCHEMBL290542, MolPort-000-881-380

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Chemical structure information

SMILES:
COc1cc(cc(c1OC)OC)C(=O)C

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

InChIKey:
VUGQIIQFXCXZJU-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))OC))))C=O)C

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: Shikimates and Phenylpropanoids

NP-Likeness score: 0.201

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Chemical structure download