Summary

IMPPAT Phytochemical identifier: IMPHY016415

Phytochemical name: 4-(Prop-2-enoyloxy)octane

Synonymous chemical names:
4-(prop-2-enoyloxy) octane

External chemical identifiers:
CID:543889, SureChEMBL:SCHEMBL2129127

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Chemical structure information

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

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

InChIKey:
IJRVDOPVQJSPRP-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC=O)C=C))))CCC

Functional groups:
C=CC(=O)OC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Acrylic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.427

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Chemical structure download