Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017536

Phytochemical name: Phthalic acid, 2-cyclohexylethyl butyl ester

Synonymous chemical names:
phthalic acid, 2-cyclohexylethyl butyl ester, Phthalic acid, 2-cyclohexylethyl butyl ester

External chemical identifiers:
CID:CID_6423436

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Chemical structure information

SMILES:
CCCCOC(=O)c1ccccc1C(=O)OCCC1CCCCC1

InChI:
InChI=1S/C20H28O4/c1-2-3-14-23-19(21)17-11-7-8-12-18(17)20(22)24-15-13-16-9-5-4-6-10-16/h7-8,11-12,16H,2-6,9-10,13-15H2,1H3

InChIKey:
LZLFVKWDLPLUQW-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)cccccc6C=O)OCCCCCCCC6

Functional groups:
cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCCC1CCCCC1)c1ccccc1

Scaffold Graph/Node level:
OC(OCCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)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-Likeness score: -0.096

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Chemical structure download