Summary

IMPPAT Phytochemical identifier: IMPHY016447

Phytochemical name: 4,4-Dimethylpent-2-enal

Synonymous chemical names:
4,4-dimethyl-2-pentenal

External chemical identifiers:
CID:5362894, ZINC:ZINC000021304324, SureChEMBL:SCHEMBL1785357

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Chemical structure information

SMILES:
O=C/C=C/C(C)(C)C

InChI:
InChI=1S/C7H12O/c1-7(2,3)5-4-6-8/h4-6H,1-3H3/b5-4+

InChIKey:
JZJVARRPMMVFRQ-SNAWJCMRSA-N

DeepSMILES:
O=C/C=C/CC)C)C

Functional groups:
C/C=C/C=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-Likeness score: 1.332

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Chemical structure download