Summary

IMPPAT Phytochemical identifier: IMPHY016708

Phytochemical name: Isopropyl valerate

Synonymous chemical names:
isoprenyl valerate

External chemical identifiers:
CID:87598, ZINC:ZINC000002504531, SureChEMBL:SCHEMBL127507

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Chemical structure information

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

InChI:
InChI=1S/C8H16O2/c1-4-5-6-8(9)10-7(2)3/h7H,4-6H2,1-3H3

InChIKey:
OCAIYHCKLADPEG-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)OCC)C

Functional groups:
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: -0.27

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Chemical structure download