Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018179

Phytochemical name: Hexyl crotonate

Synonymous chemical names:
Hexyl crotonate

External chemical identifiers:
CID:CID_5366038, ChEMBL:CHEMBL3273404, ZINC:ZINC000001694854, FDASRS:L8K16M475M, SureChEMBL:SCHEMBL111969, Molport-003-960-101

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Chemical structure information

SMILES:
CCCCCCOC(=O)/C=C/C

InChI:
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4,8H,3,5-7,9H2,1-2H3/b8-4+

InChIKey:
MZNHUHNWGVUEAT-XBXARRHUSA-N

DeepSMILES:
CCCCCCOC=O)/C=C/C

Functional groups:
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: 0.809

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Chemical structure download