Summary

IMPPAT Phytochemical identifier: IMPHY007758

Phytochemical name: 4-Methoxyphenylacetone

Synonymous chemical names:
anisketone, anisyl methyl ketone

External chemical identifiers:
CID:31231, ChEMBL:CHEMBL473366, ZINC:ZINC000001848437, FDASRS:6XYW3YJJ33, SureChEMBL:SCHEMBL48525, MolPort-000-156-873

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Chemical structure information

SMILES:
COc1ccc(cc1)CC(=O)C

InChI:
InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3

InChIKey:
WFWKNGZODAOLEO-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))CC=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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylpropanes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP-Likeness score: 0.001

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Chemical structure download