Summary

IMPPAT Phytochemical identifier: IMPHY017144

Phytochemical name: 5-Methylhexanal

Synonymous chemical names:
5-methyl hexanal

External chemical identifiers:
CID:15827, ZINC:ZINC000002039189, SureChEMBL:SCHEMBL231303, MolPort-001-787-515

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Chemical structure information

SMILES:
O=CCCCC(C)C

InChI:
InChI=1S/C7H14O/c1-7(2)5-3-4-6-8/h6-7H,3-5H2,1-2H3

InChIKey:
GEKRISJWBAIIAA-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCC)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: 1.864

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Chemical structure download