Summary

IMPPAT Phytochemical identifier: IMPHY010021

Phytochemical name: Methane;1-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one

Synonymous chemical names:
damascone,beta

External chemical identifiers:
CID:122130085

---

Chemical structure information

SMILES:
C=CC(=O)C1=C(C)CCCC1(C)C.C

InChI:
InChI=1S/C12H18O.CH4/c1-5-10(13)11-9(2)7-6-8-12(11,3)4;/h5H,1,6-8H2,2-4H3;1H4

InChIKey:
GDPDFAFLNMAMMG-UHFFFAOYSA-N

DeepSMILES:
C=CC=O)C=CC)CCCC6C)C.C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

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: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 1.284

---

Chemical structure download