Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018233

Phytochemical name: Oxalic acid, 3,5-difluorophenyl tetradecyl ester

Synonymous chemical names:
Oxalic acid, 3,5-difluorophenyl tetradecyl ester

External chemical identifiers:
CID:CID_6420795

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCOC(=O)C(=O)Oc1cc(F)cc(c1)F

InChI:
InChI=1S/C22H32F2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-21(25)22(26)28-20-16-18(23)15-19(24)17-20/h15-17H,2-14H2,1H3

InChIKey:
OXVQIJQRCUDDOA-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCOC=O)C=O)OcccF)ccc6)F

Functional groups:
cOC(=O)C(=O)OC, cF

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenoxyacetic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.203

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Chemical structure download