Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018211

Phytochemical name: 3,5-Cycloheptadien-1-one

Synonymous chemical names:
3,5-Cycloheptadien-1-one

External chemical identifiers:
CID:CID_136891

---

Chemical structure information

SMILES:
O=C1CC=CC=CC1

InChI:
InChI=1S/C7H8O/c8-7-5-3-1-2-4-6-7/h1-4H,5-6H2

InChIKey:
UNELZWLTCBQRGC-UHFFFAOYSA-N

DeepSMILES:
O=CCC=CC=CC7

Functional groups:
CC(=O)C, CC=CC=CC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=CC=CC1

Scaffold Graph/Node level:
OC1CCCCCC1

Scaffold Graph level:
CC1CCCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.316

---

Chemical structure download