Summary

IMPPAT Phytochemical identifier: IMPHY004909

Phytochemical name: 3(2H)-Furanone, 5-methyl-2-octyl-

Synonymous chemical names:
2,3-dihydro-2n-octyl-5-methylfuran-3-one, 5-methyl-2-octyl-3(2h)-furanone, cepanone

External chemical identifiers:
CID:529383, ChEBI:174067, SureChEMBL:SCHEMBL18548753

---

Chemical structure information

SMILES:
CCCCCCCCC1OC(=CC1=O)C

InChI:
InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3

InChIKey:
ZLLDSWALGJWTSW-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCOC=CC5=O)))C

Functional groups:
CC1=CC(=O)CO1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=COC1

Scaffold Graph/Node level:
OC1CCOC1

Scaffold Graph level:
CC1CCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dihydrofurans

ClassyFire Subclass: Furanones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: 4-pyrone derivatives

NP-Likeness score: 1.387

---

Chemical structure download