Summary

IMPPAT Phytochemical identifier: IMPHY017737

Phytochemical name: 2,2-Dimethyl-3,4-pentadienal

Synonymous chemical names:
3,4-pentadienal,2,2-dimethyl

External chemical identifiers:
CID:77678, SureChEMBL:SCHEMBL9180209

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Chemical structure information

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

InChI:
InChI=1S/C7H10O/c1-4-5-7(2,3)6-8/h5-6H,1H2,2-3H3

InChIKey:
QAMJLJHOJKMLEU-UHFFFAOYSA-N

DeepSMILES:
O=CCC=C=C)))C)C

Functional groups:
C=C=CC, CC=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organic oxides

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty aldehydes

NP-Likeness score: 0.971

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Chemical structure download