Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002825

Phytochemical name: Isoamyl angelate

Synonymous chemical names:
3-methylbutyl-angelate, Isoamyl angelate, isoamyl angelate, iso-amyl angelate,

External chemical identifiers:
CID:CID_5366155, ZINC:ZINC000002558674, SureChEMBL:SCHEMBL872902, MolPort-016-580-592

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Chemical structure information

SMILES:
C/C=C(\C(=O)OCCC(C)C)/C

InChI:
InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5-

InChIKey:
ZARFDQHJMNVNLE-UITAMQMPSA-N

DeepSMILES:
C/C=C\C=O)OCCCC)C))))))/C

Functional groups:
C/C=C(/C)C(=O)OC

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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: 1.437

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Chemical structure download