Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018232

Phytochemical name: Phthalic acid, isobutyl 1-methoxydec-4-yl ester

Synonymous chemical names:
Phthalic acid, isobutyl 1-methoxydec-4-yl ester

External chemical identifiers:
CID:CID_6424076

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Chemical structure information

SMILES:
COCCCC(OC(=O)c1ccccc1C(=O)OCC(C)C)CCCCCC

InChI:
InChI=1S/C23H36O5/c1-5-6-7-8-12-19(13-11-16-26-4)28-23(25)21-15-10-9-14-20(21)22(24)27-17-18(2)3/h9-10,14-15,18-19H,5-8,11-13,16-17H2,1-4H3

InChIKey:
XHALBWUTQOFDTC-UHFFFAOYSA-N

DeepSMILES:
COCCCCOC=O)cccccc6C=O)OCCC)C)))))))))))))CCCCCC

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: 0.224

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Chemical structure download