Summary

IMPPAT Phytochemical identifier: IMPHY017481

Phytochemical name: 3,3-Dimethylhexanal

Synonymous chemical names:
3,3-dimethylhexanal

External chemical identifiers:
CID:558458, SureChEMBL:SCHEMBL1410793

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Chemical structure information

SMILES:
CCCC(CC=O)(C)C

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

InChIKey:
IHEORNQYISDNQZ-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: 0.764

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Chemical structure download