Summary

IMPPAT Phytochemical identifier: IMPHY006938

Phytochemical name: Dicarbonic acid bis(4-tert-butylcyclohexylperoxy) ester

Synonymous chemical names:
12-dicarbonic-acid

External chemical identifiers:
CID:87461660, SureChEMBL:SCHEMBL2980340

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Chemical structure information

SMILES:
O=C(OC(=O)OOOC1CCC(CC1)C(C)(C)C)OOOC1CCC(CC1)C(C)(C)C

InChI:
InChI=1S/C22H38O9/c1-21(2,3)15-7-11-17(12-8-15)26-30-28-19(23)25-20(24)29-31-27-18-13-9-16(10-14-18)22(4,5)6/h15-18H,7-14H2,1-6H3

InChIKey:
XYLWRVUSFZZXFU-UHFFFAOYSA-N

DeepSMILES:
O=COC=O)OOOCCCCCC6))CC)C)C)))))))))))OOOCCCCCC6))CC)C)C

Functional groups:
COOOC(=O)OC(=O)OOOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OOOC1CCCCC1)OC(=O)OOOC1CCCCC1

Scaffold Graph/Node level:
OC(OOOC1CCCCC1)OC(O)OOOC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)CC(C)CCCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Organic carbonic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Monocyclic monoterpenoids

NP-Likeness score: 0.272

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Chemical structure download