Summary

IMPPAT Phytochemical identifier: IMPHY015593

Phytochemical name: Cyclooctanone

Synonymous chemical names:
cyclooctanone

External chemical identifiers:
CID:10403, ChEMBL:CHEMBL18737, ZINC:ZINC000003860309, FDASRS:Z4GO9P8SUZ, SureChEMBL:SCHEMBL181981, MolPort-001-759-287

---

Chemical structure information

SMILES:
O=C1CCCCCCC1

InChI:
InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2

InChIKey:
IIRFCWANHMSDCG-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCCCC8

Functional groups:
CC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCCC1

Scaffold Graph/Node level:
OC1CCCCCCC1

Scaffold Graph level:
CC1CCCCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Lactones

NP-Likeness score: 0.436

---

Chemical structure download