Summary

IMPPAT Phytochemical identifier: IMPHY016808

Phytochemical name: 1-Pentanone, 1-(4-hydroxyphenyl)-

Synonymous chemical names:
p-valerylphenol

External chemical identifiers:
CID:75766, ChEMBL:CHEMBL441370, ZINC:ZINC000001681257, FDASRS:RFV916NJJ6, SureChEMBL:SCHEMBL420677, MolPort-001-791-394

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Chemical structure information

SMILES:
CCCCC(=O)c1ccc(cc1)O

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

InChIKey:
ZKCJJGOOPOIZTE-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)cccccc6))O

Functional groups:
cC(C)=O, cO

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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: 0.178

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Chemical structure download