Summary

IMPPAT Phytochemical identifier: IMPHY015816

Phytochemical name: Methyl 2-hydroxy-2-methylbutanoate

Synonymous chemical names:
methyl 2-hydroxy-2-methylbutanoate

External chemical identifiers:
CID:520593, SureChEMBL:SCHEMBL1063211

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Chemical structure information

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

InChI:
InChI=1S/C6H12O3/c1-4-6(2,8)5(7)9-3/h8H,4H2,1-3H3

InChIKey:
FMXYCZVOMYLMKM-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCC))O)C

Functional groups:
CO, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates, Fatty esters

NP Classifier Class: Hydroxy fatty acids, Wax monoesters

NP-Likeness score: 1.149

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Chemical structure download