Summary

IMPPAT Phytochemical identifier: IMPHY017505

Phytochemical name: 2,5-Cyclohexadien-1-one, 4-ethyl-3,4-dimethyl-

Synonymous chemical names:
2,5-cyclohexadien-1-one,4-ethyl-3,4-dimethyl

External chemical identifiers:
CID:572122

---

Chemical structure information

SMILES:
CCC1(C)C=CC(=O)C=C1C

InChI:
InChI=1S/C10H14O/c1-4-10(3)6-5-9(11)7-8(10)2/h5-7H,4H2,1-3H3

InChIKey:
CQBBARRJOASBCR-UHFFFAOYSA-N

DeepSMILES:
CCCC)C=CC=O)C=C6C

Functional groups:
CC1=CC(=O)C=CC1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC=C1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP-Likeness score: 1.429

---

Chemical structure download