Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014329

Phytochemical name: 4,5-Dihydro-5-[(Z)-1-butenyl]furan-2(3H)-one

Synonymous chemical names:
(z)5-octen-4-olide, (z)-5-octen-4-olide

External chemical identifiers:
CID:CID_101643625

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Chemical structure information

SMILES:
CC/C=C\C1CCC(=O)O1

InChI:
InChI=1S/C8H12O2/c1-2-3-4-7-5-6-8(9)10-7/h3-4,7H,2,5-6H2,1H3/b4-3-

InChIKey:
OIFWIMMVESHKCW-ARJAWSKDSA-N

DeepSMILES:
CC/C=C\CCCC=O)O5

Functional groups:
C/C=C\C, COC(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCO1

Scaffold Graph/Node level:
OC1CCCO1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Lactones

NP-Likeness score: 3.003

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Chemical structure download