Summary

IMPPAT Phytochemical identifier: IMPHY017434

Phytochemical name: 2,2,5-Trimethylhexane-3,4-dione

Synonymous chemical names:
2,2,5-trimethylhexane-3,4-dione

External chemical identifiers:
CID:537264, SureChEMBL:SCHEMBL2897140

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Chemical structure information

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

InChI:
InChI=1S/C9H16O2/c1-6(2)7(10)8(11)9(3,4)5/h6H,1-5H3

InChIKey:
PDQTXMPRJKIGEI-UHFFFAOYSA-N

DeepSMILES:
CCC=O)C=O)CC)C)C))))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-Likeness score: -0.261

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Chemical structure download