Summary

IMPPAT Phytochemical identifier: IMPHY017207

Phytochemical name: 3,5,5-Trimethylhexanal

Synonymous chemical names:
3,5,5-trimethyl-n-hexanal

External chemical identifiers:
CID:21574, ChEMBL:CHEMBL3185108, FDASRS:U62H30BXPJ, SureChEMBL:SCHEMBL272791, MolPort-001-791-588

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Chemical structure information

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

InChI:
InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3

InChIKey:
WTPYRCJDOZVZON-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCC)C)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: 0.88

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Chemical structure download