Summary

IMPPAT Phytochemical identifier: IMPHY006560

Phytochemical name: Isobutyrophenone

Synonymous chemical names:
isobutyrophenone

External chemical identifiers:
CID:69144, ChEMBL:CHEMBL3187314, ZINC:ZINC000001693601, FDASRS:8L53972NTZ, SureChEMBL:SCHEMBL163939, MolPort-001-787-584

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Chemical structure information

SMILES:
CC(C(=O)c1ccccc1)C

InChI:
InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3

InChIKey:
BSMGLVDZZMBWQB-UHFFFAOYSA-N

DeepSMILES:
CCC=O)cccccc6)))))))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: -0.005

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Chemical structure download