Summary

IMPPAT Phytochemical identifier: IMPHY015308

Phytochemical name: 3,3-Dimethyloctane-2,7-dione

Synonymous chemical names:
3,3-dimethyl-2,7-octanedione

External chemical identifiers:
CID:71370288, SureChEMBL:SCHEMBL21544556

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Chemical structure information

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

InChI:
InChI=1S/C10H18O2/c1-8(11)6-5-7-10(3,4)9(2)12/h5-7H2,1-4H3

InChIKey:
RMVQEJVZIPNRJR-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCCCC=O)C))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: 0.822

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Chemical structure download