Summary

IMPPAT Phytochemical identifier: IMPHY015582

Phytochemical name: Oxalic acid, cyclobutyl heptadecyl ester

Synonymous chemical names:
cyclobutyl heptadecyl ester oxalic acid

External chemical identifiers:
CID:6420626

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Chemical structure information

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

InChI:
InChI=1S/C23H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-22(24)23(25)27-21-18-17-19-21/h21H,2-20H2,1H3

InChIKey:
WVXPOWAITBXCHZ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCOC=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: 0.34

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Chemical structure download