Summary

IMPPAT Phytochemical identifier: IMPHY017441

Phytochemical name: Methyl 3-hydroxypentanoate

Synonymous chemical names:
methyl 3-hydroxypentanoate

External chemical identifiers:
CID:538804, SureChEMBL:SCHEMBL322745

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Chemical structure information

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

InChI:
InChI=1S/C6H12O3/c1-3-5(7)4-6(8)9-2/h5,7H,3-4H2,1-2H3

InChIKey:
XHFXKKFVUDJSPJ-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)OC))))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: 1.02

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Chemical structure download