Summary

IMPPAT Phytochemical identifier: IMPHY017320

Phytochemical name: Furan, 2-(1,1-dimethylethyl)-4-methyl-

Synonymous chemical names:
2-tert-butyl-4-methyl-furan

External chemical identifiers:
CID:521973, SureChEMBL:SCHEMBL12104473

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Chemical structure information

SMILES:
Cc1coc(c1)C(C)(C)C

InChI:
InChI=1S/C9H14O/c1-7-5-8(10-6-7)9(2,3)4/h5-6H,1-4H3

InChIKey:
DDXRLYGFNYHBOK-UHFFFAOYSA-N

DeepSMILES:
Cccocc5)CC)C)C

Functional groups:
coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Heteroaromatic compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 0.344

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Chemical structure download