Summary

IMPPAT Phytochemical identifier: IMPHY016355

Phytochemical name: 3-Dodecenal

Synonymous chemical names:
3-dodecenal, 3-dodecenal*

External chemical identifiers:
CID:6430159, ZINC:ZINC000100501000, FDASRS:M179Z816UB, SureChEMBL:SCHEMBL453509

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Chemical structure information

SMILES:
CCCCCCCC/C=C/CC=O

InChI:
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h9-10,12H,2-8,11H2,1H3/b10-9+

InChIKey:
HBBONAOKVLYWBI-MDZDMXLPSA-N

DeepSMILES:
CCCCCCCC/C=C/CC=O

Functional groups:
C/C=C/C, 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: 1.888

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Chemical structure download