Summary

IMPPAT Phytochemical identifier: IMPHY006163

Phytochemical name: 2,2,5-Trimethyl-4-cyclohepten-1-one

Synonymous chemical names:
karahanaenone, karahanaenone (a)

External chemical identifiers:
CID:88268, ZINC:ZINC000005457406, SureChEMBL:SCHEMBL7632538

---

Chemical structure information

SMILES:
CC1=CCC(C(=O)CC1)(C)C

InChI:
InChI=1S/C10H16O/c1-8-4-5-9(11)10(2,3)7-6-8/h6H,4-5,7H2,1-3H3

InChIKey:
SKKTZNHVYFHGDC-UHFFFAOYSA-N

DeepSMILES:
CC=CCCC=O)CC7)))C)C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC=CCC1

Scaffold Graph/Node level:
OC1CCCCCC1

Scaffold Graph level:
CC1CCCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Monocyclic monoterpenoids

NP-Likeness score: 2.295

---

Chemical structure download