Summary

IMPPAT Phytochemical identifier: IMPHY017716

Phytochemical name: p-Methoxybenzylideneacetone

Synonymous chemical names:
anisalacetone

External chemical identifiers:
CID:736889, ChEMBL:CHEMBL72155, ZINC:ZINC000000162361, FDASRS:79U9LYF10I, SureChEMBL:SCHEMBL872009, MolPort-000-644-825

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Chemical structure information

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

InChI:
InChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+

InChIKey:
WRRZKDVBPZBNJN-ONEGZZNKSA-N

DeepSMILES:
COcccccc6))/C=C/C=O)C

Functional groups:
c/C=C/C(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: Phenol ethers

ClassyFire Subclass: Anisoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP-Likeness score: 0.487

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Chemical structure download