Summary

IMPPAT Phytochemical identifier: IMPHY015824

Phytochemical name: Methyl 3-hydroxy-3-methylbutanoate

Synonymous chemical names:
methyl 3-hydroxy-3-methylbutanoate, methyl 3-hydroxy-3methylbutanoate

External chemical identifiers:
CID:521979, ZINC:ZINC000012153755, SureChEMBL:SCHEMBL585604, MolPort-039-241-275

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Chemical structure information

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

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

InChIKey:
JNURPEZKOSMRMZ-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: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.397

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Chemical structure download