Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011880

Phytochemical name: (E)-2,6-Dimethylocta-5,7-dien-4-one

Synonymous chemical names:
trans-tagetone, (E)-Tagetone, (E)-tagetone

External chemical identifiers:
CID:CID_5368938, FDASRS:9V8N4C9UN5, SureChEMBL:SCHEMBL11018652

---

Chemical structure information

SMILES:
C=C/C(=C/C(=O)CC(C)C)/C

InChI:
InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5,7-8H,1,6H2,2-4H3/b9-7+

InChIKey:
RJXKHBTYHGBOKV-VQHVLOKHSA-N

DeepSMILES:
C=C/C=C/C=O)CCC)C)))))/C

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

---

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 acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 1.875

---

Chemical structure download