Summary

IMPPAT Phytochemical identifier: IMPHY015823

Phytochemical name: Methyl 3-hydroxy-2-methylbutanoate

Synonymous chemical names:
methyl 3-hydroxy-2-methylbutyrate

External chemical identifiers:
CID:12815182, SureChEMBL:SCHEMBL6907462, MolPort-011-549-665

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Chemical structure information

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

InChI:
InChI=1S/C6H12O3/c1-4(5(2)7)6(8)9-3/h4-5,7H,1-3H3

InChIKey:
FFJMPYODEQVBEX-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCO)C))C

Functional groups:
CO, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Hydroxy acids and derivatives

ClassyFire Subclass: Beta hydroxy acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.493

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Chemical structure download