Summary

IMPPAT Phytochemical identifier: IMPHY015716

Phytochemical name: 5-Methylheptane-2,4-dione

Synonymous chemical names:
heptane,2-4-dione, 5-methyl

External chemical identifiers:
CID:15825654, SureChEMBL:SCHEMBL410004, MolPort-044-791-157

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Chemical structure information

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

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

InChIKey:
VMPZHUZUESBODJ-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: 0.743

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Chemical structure download