Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005692

Phytochemical name: 4'-Methylacetophenone

Synonymous chemical names:
4'-Methylacetophenone, p-Methyl acetophenone, 3- or 4-methylacetophenone, p-methylacetophenon, p-methylacetophenone, p-methyl acetophenone

External chemical identifiers:
CID:CID_8500, ChEMBL:CHEMBL271871, ZINC:ZINC000001699969, FDASRS:AX66V0KX3Y, SureChEMBL:SCHEMBL55409, MolPort-019-321-773

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Chemical structure information

SMILES:
Cc1ccc(cc1)C(=O)C

InChI:
InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3

InChIKey:
GNKZMNRKLCTJAY-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6))C=O)C

Functional groups:
cC(C)=O

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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: -0.774

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Chemical structure download