Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017985

Phytochemical name: 1,4-Diisopropylbenzene

Synonymous chemical names:
1,4-Diisopropylbenzene

External chemical identifiers:
CID:CID_7486, ChEMBL:CHEMBL1872836, ZINC:ZINC000001736679, FDASRS:5M62031NZP, SureChEMBL:SCHEMBL104124, Molport-003-926-163

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Chemical structure information

SMILES:
CC(c1ccc(cc1)C(C)C)C

InChI:
InChI=1S/C12H18/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-10H,1-4H3

InChIKey:
SPPWGCYEYAMHDT-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6))CC)C))))))C

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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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: -0.268

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Chemical structure download