Summary

IMPPAT Phytochemical identifier: IMPHY015951

Phytochemical name: Tetradecyl benzoate

Synonymous chemical names:
tetradecyl benzoate

External chemical identifiers:
CID:64671, ZINC:ZINC000103840634, FDASRS:76OEO03Y04, SureChEMBL:SCHEMBL1691929, MolPort-006-136-911

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCOC(=O)c1ccccc1

InChI:
InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-21(22)20-17-14-13-15-18-20/h13-15,17-18H,2-12,16,19H2,1H3

InChIKey:
YQOBYINWABKLFC-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCOC=O)cccccc6

Functional groups:
cC(=O)OC

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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: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: -0.07

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Chemical structure download