Summary

IMPPAT Phytochemical identifier: IMPHY017054

Phytochemical name: Ethyl 2-hydroxy-3-methylpentanoate

Synonymous chemical names:
ethyl 2-hydroxy-3- methylvalerate

External chemical identifiers:
CID:13026600, ChEBI:173698, FDASRS:B476ID66GF, SureChEMBL:SCHEMBL8065451

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Chemical structure information

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

InChI:
InChI=1S/C8H16O3/c1-4-6(3)7(9)8(10)11-5-2/h6-7,9H,4-5H2,1-3H3

InChIKey:
TXLBCYISDOYPIH-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)CCCC))C))O

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: 0.702

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Chemical structure download