Summary

IMPPAT Phytochemical identifier: IMPHY015749

Phytochemical name: Isoamyl isovalerate

Synonymous chemical names:
iso-amylisovalerat, isoamyl isovaleate, isoamyl isovalerate, isopentyl isopentanoate

External chemical identifiers:
CID:12613, ChEMBL:CHEMBL3189076, ChEBI:31727, ZINC:ZINC000001693629, FDASRS:16M1VA1FJY, SureChEMBL:SCHEMBL113763, MolPort-003-959-962

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Chemical structure information

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

InChI:
InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3

InChIKey:
XINCECQTMHSORG-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)CCC)C)))))))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: 0.351

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Chemical structure download