Summary

IMPPAT Phytochemical identifier: IMPHY017387

Phytochemical name: 3,7-Octadien-2-one, (E)-

Synonymous chemical names:
(3e)-3,7-octadien-2-one

External chemical identifiers:
CID:5363505, SureChEMBL:SCHEMBL13050475

---

Chemical structure information

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

InChI:
InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h3,6-7H,1,4-5H2,2H3/b7-6+

InChIKey:
WDIFTBWPYIVZNY-VOTSOKGWSA-N

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

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

---

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: 2.134

---

Chemical structure download