4-ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione

C13H16O3 — CID 91546670

IUPAC4-ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione
SMILESCCC1OC2C3C=CC(CC3)C2C(=O)C1=O
InChIInChI=1S/C13H16O3/c1-2-9-11(14)12(15)10-7-3-5-8(6-4-7)13(10)16-9/h3,5,7-10,13H,2,4,6H2,1H3
InChIKeyMOOZHFOJUVOLAB-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.51
Rot. Bonds1

About 4-ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione

4-ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione (PubChem CID 91546670) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione.

Molecular Properties

Compound Name4-ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione
PubChem CID91546670
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione
SMILESCCC1OC2C3C=CC(CC3)C2C(=O)C1=O
InChIInChI=1S/C13H16O3/c1-2-9-11(14)12(15)10-7-3-5-8(6-4-7)13(10)16-9/h3,5,7-10,13H,2,4,6H2,1H3
InChIKeyMOOZHFOJUVOLAB-UHFFFAOYSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione
CID 135036757
3-(Cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587091
4-Ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one
CID 59955759
4a,5,6,6a,9a,9b-hexahydro-4H-cyclopenta[h]chromene-3,7-dione
CID 69264335
(1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione
CID 15727111
(1R,5S,6R,9S,11S,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione
CID 15727112

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione?
The IUPAC name of 4-ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione (CID 91546670) is 4-ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione.
What is the SMILES notation for 4-ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione?
The canonical SMILES for 4-ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione is CCC1OC2C3C=CC(CC3)C2C(=O)C1=O.
What is the InChIKey of 4-ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione?
The InChIKey is MOOZHFOJUVOLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-9-11(14)12(15)10-7-3-5-8(6-4-7)13(10)16-9/h3,5,7-10,13H,2,4,6H2,1H3.
What are the key properties of 4-ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione?
4-ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione has a molecular weight of 220.27 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione is sourced from PubChem (CID 91546670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).