Summary

IMPPAT Phytochemical identifier: IMPHY004556

Phytochemical name: 2,2-Dimethylhexanal

Synonymous chemical names:
2,2-dimethyl-hexanal

External chemical identifiers:
CID:523230, ZINC:ZINC000032157370, SureChEMBL:SCHEMBL1410619, MolPort-022-365-531

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Chemical structure information

SMILES:
CCCCC(C=O)(C)C

InChI:
InChI=1S/C8H16O/c1-4-5-6-8(2,3)7-9/h7H,4-6H2,1-3H3

InChIKey:
PGEITMLMCONAGQ-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O))C)C

Functional groups:
CC=O

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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: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty aldehydes

NP-Likeness score: 0.705

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Chemical structure download