Summary

IMPPAT Phytochemical identifier: IMPHY015717

Phytochemical name: 6-Methyl-2,4-heptanedione

Synonymous chemical names:
heptane, 2-4-dione,6-methyl

External chemical identifiers:
CID:76354, ZINC:ZINC000004262605, FDASRS:O97VUG08UB, SureChEMBL:SCHEMBL110123, MolPort-000-929-290

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Chemical structure information

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

InChI:
InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3

InChIKey:
IGMOYJSFRIASIE-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)CC=O)C)))))C

Functional groups:
CC(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: 1.148

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Chemical structure download