Summary

IMPPAT Phytochemical identifier: IMPHY015532

Phytochemical name: Phthalic acid, butyl tetradecyl ester

Synonymous chemical names:
butyl tetradecyl ester phthalic acid, phthalic acid, butyl tetradecyl ester

External chemical identifiers:
CID:6423452, SureChEMBL:SCHEMBL6401510

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCC

InChI:
InChI=1S/C26H42O4/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-30-26(28)24-20-17-16-19-23(24)25(27)29-21-6-4-2/h16-17,19-20H,3-15,18,21-22H2,1-2H3

InChIKey:
UBKBKYQIPBPYHZ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCOC=O)cccccc6C=O)OCCCC

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: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: -0.092

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Chemical structure download