Summary

IMPPAT Phytochemical identifier: IMPHY013803

Phytochemical name: 2,3-Heptanedione

Synonymous chemical names:
acetyl valeryl

External chemical identifiers:
CID:60983, ChEMBL:CHEMBL364588, ChEBI:88623, ZINC:ZINC000001663926, FDASRS:DK55DDE86P, SureChEMBL:SCHEMBL109416, MolPort-002-501-994

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Chemical structure information

SMILES:
CCCCC(=O)C(=O)C

InChI:
InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3

InChIKey:
FJPGAMCQJNLTJC-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)C=O)C

Functional groups:
CC(=O)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 Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 0.634

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Chemical structure download