Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017855

Phytochemical name: 2,5-Hexanedione

Synonymous chemical names:
2,5-hexanedione

External chemical identifiers:
CID:CID_8035, ChEMBL:CHEMBL1564795, ChEBI:CHEBI:85014, ZINC:ZINC000001683671, FDASRS:C0Z8884J3P, SureChEMBL:SCHEMBL10001, MolPort-000-871-964

---

Chemical structure information

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

InChI:
InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3

InChIKey:
OJVAMHKKJGICOG-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCC=O)C

Functional groups:
CC(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: 0.348

---

Chemical structure download