Summary

IMPPAT Phytochemical identifier: IMPHY017690

Phytochemical name: 2',4'-Dimethylacetophenone

Synonymous chemical names:
2,4-dimethylphenylethanone

External chemical identifiers:
CID:6985, ChEMBL:CHEMBL541939, ZINC:ZINC000001706892, FDASRS:8K29ME27YA, SureChEMBL:SCHEMBL96218, MolPort-001-020-712

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Chemical structure information

SMILES:
Cc1ccc(c(c1)C)C(=O)C

InChI:
InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3

InChIKey:
HSDSKVWQTONQBJ-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)C))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-Likeness score: -0.665

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Chemical structure download