Summary

IMPPAT Phytochemical identifier: IMPHY016255

Phytochemical name: 2-Octen-4-one, 2-methyl-

Synonymous chemical names:
2-methyl-2-octen-4-one

External chemical identifiers:
CID:29838, SureChEMBL:SCHEMBL3635304

---

Chemical structure information

SMILES:
CCCCC(=O)C=C(C)C

InChI:
InChI=1S/C9H16O/c1-4-5-6-9(10)7-8(2)3/h7H,4-6H2,1-3H3

InChIKey:
XKTQVJODAZKGGU-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)C=CC)C

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

---

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: 1.461

---

Chemical structure download