Summary

IMPPAT Phytochemical identifier: IMPHY017459

Phytochemical name: Methyl 3-hydroxy-2-methylpentanoate

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

External chemical identifiers:
CID:546129, SureChEMBL:SCHEMBL8017417, MolPort-011-549-666

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Chemical structure information

SMILES:
CCC(C(C(=O)OC)C)O

InChI:
InChI=1S/C7H14O3/c1-4-6(8)5(2)7(9)10-3/h5-6,8H,4H2,1-3H3

InChIKey:
DPSANHWICFQPHY-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)OC)))C))O

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: 1.234

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Chemical structure download