Summary

IMPPAT Phytochemical identifier: IMPHY002810

Phytochemical name: 3',4'-Dimethoxyacetophenone

Synonymous chemical names:
1-(3,4-dimethoxyphenyl) ethanone, 3,4-dimethoxy-acetophenone, 3,4-dimethoxy-acetophenone-isomer, 3,4-dimethoxyacetophenone

External chemical identifiers:
CID:14328, ChEMBL:CHEMBL4218890, ChEBI:86576, ZINC:ZINC000000154459, FDASRS:5RV6436S8A, SureChEMBL:SCHEMBL76834, MolPort-000-871-220

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Chemical structure information

SMILES:
COc1cc(ccc1OC)C(=O)C

InChI:
InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3

InChIKey:
IQZLUWLMQNGTIW-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))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: -0.243

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Chemical structure download