Summary

IMPPAT Phytochemical identifier: IMPHY016328

Phytochemical name: 2,5,9-Trimethylcycloundeca-4,8-dienone

Synonymous chemical names:
2,5,9-trimethyl-4,8-cycloundecadien-1-one

External chemical identifiers:
CID:5369030

---

Chemical structure information

SMILES:
C/C/1=CCC/C(=C/CC(C(=O)CC1)C)/C

InChI:
InChI=1S/C14H22O/c1-11-5-4-6-12(2)8-10-14(15)13(3)9-7-11/h6-7,13H,4-5,8-10H2,1-3H3/b11-7+,12-6+

InChIKey:
ORGDBIUCLXNWCK-IAVOFVOCSA-N

DeepSMILES:
C/C=CCC/C=C/CCC=O)CC%11)))C))))/C

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

---

Molecular scaffolds

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

Scaffold Graph/Node level:
OC1CCCCCCCCCC1

Scaffold Graph level:
CC1CCCCCCCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 2.229

---

Chemical structure download