Summary

IMPPAT Phytochemical identifier: IMPHY017300

Phytochemical name: Methyl 3-hydroxyheptanoate

Synonymous chemical names:
methyl 3-hydroxyheptanoate

External chemical identifiers:
CID:519189, SureChEMBL:SCHEMBL1982297

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Chemical structure information

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

InChI:
InChI=1S/C8H16O3/c1-3-4-5-7(9)6-8(10)11-2/h7,9H,3-6H2,1-2H3

InChIKey:
XSRWENVOBJMPPL-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC=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 Acids and Conjugates, Fatty esters

NP Classifier Class: Hydroxy fatty acids, Wax monoesters

NP-Likeness score: 1.156

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Chemical structure download