Summary

IMPPAT Phytochemical identifier: IMPHY016700

Phytochemical name: Phthalic acid, isobutyl 2-pentyl ester

Synonymous chemical names:
isobutyl-2-pentylphthalic acid ester

External chemical identifiers:
CID:6423867

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Chemical structure information

SMILES:
CCCC(OC(=O)c1ccccc1C(=O)OCC(C)C)C

InChI:
InChI=1S/C17H24O4/c1-5-8-13(4)21-17(19)15-10-7-6-9-14(15)16(18)20-11-12(2)3/h6-7,9-10,12-13H,5,8,11H2,1-4H3

InChIKey:
YBBNGNUVUHQAHT-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)cccccc6C=O)OCCC)C)))))))))))))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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: -0.142

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Chemical structure download