Summary

IMPPAT Phytochemical identifier: IMPHY000461

Phytochemical name: Phthalic acid bis ester

Synonymous chemical names:
phthalic acid bis ester

Chemical structure information

SMILES:
CC(COC(=O)c1ccccc1C(=O)OCC(CCC(C)C)C)CCC(C)C

InChI:
InChI=1S/C24H38O4/c1-17(2)11-13-19(5)15-27-23(25)21-9-7-8-10-22(21)24(26)28-16-20(6)14-12-18(3)4/h7-10,17-20H,11-16H2,1-6H3

InChIKey:
ZYGMNEYWBPNMPT-UHFFFAOYSA-N

DeepSMILES:
CCCOC=O)cccccc6C=O)OCCCCCC)C))))C))))))))))))))CCCC)C

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: Terpenoids

NP-Likeness score: 0.191

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Chemical structure download