Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006309

Phytochemical name: 2-Butenoic acid, 2-methyl-, 3-methylpentyl ester, (2Z)-

Synonymous chemical names:
3-methyl pentyl angelate, 3-methylamyl angelate

External chemical identifiers:
CID:CID_6437020, SureChEMBL:SCHEMBL873122

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Chemical structure information

SMILES:
CCC(CCOC(=O)/C(=C\C)/C)C

InChI:
InChI=1S/C11H20O2/c1-5-9(3)7-8-13-11(12)10(4)6-2/h6,9H,5,7-8H2,1-4H3/b10-6-

InChIKey:
UKYIGGARIIFOAB-POHAHGRESA-N

DeepSMILES:
CCCCCOC=O)/C=C\C))/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: 1.779

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Chemical structure download