Summary

IMPPAT Phytochemical identifier: IMPHY017015

Phytochemical name: 4-Isobutylphenol

Synonymous chemical names:
4-(2-methylpropyl)-phenol

External chemical identifiers:
CID:123212, ChEMBL:CHEMBL108850, ZINC:ZINC000003848654, SureChEMBL:SCHEMBL36323, MolPort-003-662-697

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Chemical structure information

SMILES:
CC(Cc1ccc(cc1)O)C

InChI:
InChI=1S/C10H14O/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8,11H,7H2,1-2H3

InChIKey:
GDEHXPCZWFXRKC-UHFFFAOYSA-N

DeepSMILES:
CCCcccccc6))O))))))C

Functional groups:
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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylpropanes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutane lignans

NP-Likeness score: 0.427

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Chemical structure download