Summary

IMPPAT Phytochemical identifier: IMPHY005829

Phytochemical name: Dihydro-5-(2-octenyl)-2(3H)-furanone

Synonymous chemical names:
(e)-6-dodeceno-gamma-lactone, (z)-6-dodeceno-gamma-lactone

External chemical identifiers:
CID:5853952, ChEBI:172045, SureChEMBL:SCHEMBL2597399

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Chemical structure information

SMILES:
CCCCC/C=C/CC1CCC(=O)O1

InChI:
InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h6-7,11H,2-5,8-10H2,1H3/b7-6+

InChIKey:
QFXOXDSHNXAFEY-VOTSOKGWSA-N

DeepSMILES:
CCCCC/C=C/CCCCC=O)O5

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

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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: 2.489

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Chemical structure download