Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018231

Phytochemical name: Phthalic acid, isobutyl 5-methoxy-3-methylpentyl ester

Synonymous chemical names:
Phthalic acid, isobutyl 5-methoxy-3-methylpentyl ester

External chemical identifiers:
CID:CID_6423420

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Chemical structure information

SMILES:
COCCC(CCOC(=O)c1ccccc1C(=O)OCC(C)C)C

InChI:
InChI=1S/C19H28O5/c1-14(2)13-24-19(21)17-8-6-5-7-16(17)18(20)23-12-10-15(3)9-11-22-4/h5-8,14-15H,9-13H2,1-4H3

InChIKey:
ZMSTXPGKPFDITF-UHFFFAOYSA-N

DeepSMILES:
COCCCCCOC=O)cccccc6C=O)OCCC)C)))))))))))))))C

Functional groups:
COC, 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: -0.009

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Chemical structure download