Summary

IMPPAT Phytochemical identifier: IMPHY015836

Phytochemical name: 3-Methyl-3-buten-2-one

Synonymous chemical names:
3-buten-2-one-3-methyl, 3-methyl-3-buten-2-one, methyl isopropenyl ketone

External chemical identifiers:
CID:13143, ChEBI:88437, ZINC:ZINC000001608904, FDASRS:F64867GQVB, SureChEMBL:SCHEMBL16063, MolPort-006-112-417

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Chemical structure information

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

InChI:
InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3

InChIKey:
ZGHFDIIVVIFNPS-UHFFFAOYSA-N

DeepSMILES:
CC=O)C=C)C

Functional groups:
C=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, Terpenoids

NP Classifier Superclass: Fatty acyls, Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids, Oxygenated hydrocarbons

NP-Likeness score: 0.599

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Chemical structure download