Summary

IMPPAT Phytochemical identifier: IMPHY017548

Phytochemical name: 2-(4-Tert-butylphenyl)acetaldehyde

Synonymous chemical names:
(4-tert-butylphenyl)acetaldehyde

External chemical identifiers:
CID:595340, ZINC:ZINC000019729371, SureChEMBL:SCHEMBL3639494

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Chemical structure information

SMILES:
O=CCc1ccc(cc1)C(C)(C)C

InChI:
InChI=1S/C12H16O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,9H,8H2,1-3H3

InChIKey:
VMLYBYNXKMHLIJ-UHFFFAOYSA-N

DeepSMILES:
O=CCcccccc6))CC)C)C

Functional groups:
CC=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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylacetaldehydes

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 0.093

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Chemical structure download