Summary

IMPPAT Phytochemical identifier: IMPHY015273

Phytochemical name: 2-Methyl-3-(2-furyl)propenal

Synonymous chemical names:
2-methyl-3-(2-furyl)acrolein

External chemical identifiers:
CID:6210220, ZINC:ZINC000005183820, SureChEMBL:SCHEMBL873405, MolPort-000-998-522

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Chemical structure information

SMILES:
O=C/C(=C/c1ccco1)/C

InChI:
InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3/b7-5+

InChIKey:
ZNBXZUKDRRRQJK-FNORWQNLSA-N

DeepSMILES:
O=C/C=C/cccco5))))))/C

Functional groups:
c/C=C(C)C=O, 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-Likeness score: -0.093

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Chemical structure download