Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007446

Phytochemical name: 2-Octylfuran

Synonymous chemical names:
2-octyl furan+, 2-Octylfuran, 2-octylfuran, 2n-octyl furan

External chemical identifiers:
CID:CID_77845, ChEBI:CHEBI:87592, ZINC:ZINC000100299840, SureChEMBL:SCHEMBL1863821

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Chemical structure information

SMILES:
CCCCCCCCc1ccco1

InChI:
InChI=1S/C12H20O/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3

InChIKey:
RADIRWIUSSENFC-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCcccco5

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: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Furans

NP-Likeness score: -0.201

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Chemical structure download