Summary

IMPPAT Phytochemical identifier: IMPHY009701

Phytochemical name: Valerophenone

Synonymous chemical names:
1-phenyl-1-pentanone, butyl phenyl ketone, valerophenone

External chemical identifiers:
CID:66093, ChEMBL:CHEMBL372105, ChEBI:36812, ZINC:ZINC000001689463, FDASRS:F27Q043NT1, SureChEMBL:SCHEMBL50014, MolPort-001-793-387

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Chemical structure information

SMILES:
CCCCC(=O)c1ccccc1

InChI:
InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

InChIKey:
XKGLSKVNOSHTAD-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)cccccc6

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: -0.307

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Chemical structure download