Summary

IMPPAT Phytochemical identifier: IMPHY015583

Phytochemical name: Oxalic acid, cyclobutyl octadecyl ester

Synonymous chemical names:
cyclobutyl octadecyl ester oxalic acid

External chemical identifiers:
CID:6420627

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)C(=O)OC1CCC1

InChI:
InChI=1S/C24H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-23(25)24(26)28-22-19-18-20-22/h22H,2-21H2,1H3

InChIKey:
XBDFFXWKUQOUQH-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCOC=O)C=O)OCCCC4

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC1

Scaffold Graph/Node level:
C1CCC1

Scaffold Graph level:
C1CCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.328

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Chemical structure download