Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011857

Phytochemical name: 4-(4-Methoxyphenyl)-2-butanone

Synonymous chemical names:
anisylacetone, Anisyl acetone

External chemical identifiers:
CID:CID_61007, ChEMBL:CHEMBL3184371, ChEBI:CHEBI:169538, ZINC:ZINC000001235108, FDASRS:GVG47S4S5V, SureChEMBL:SCHEMBL1334, MolPort-001-758-492

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Chemical structure information

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

InChI:
InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3

InChIKey:
PCBSXBYCASFXTM-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))CCC=O)C

Functional groups:
cOC, 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: Benzenoids

ClassyFire Class: Phenol ethers

ClassyFire Subclass: Anisoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.039

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Chemical structure download