2-butyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C13H16O3 — CID 54423123

IUPAC2-butyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCC12C(=O)OC(=O)C1C1C=CC2C1
InChIInChI=1S/C13H16O3/c1-2-3-6-13-9-5-4-8(7-9)10(13)11(14)16-12(13)15/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyWCEWVZCIRJJXCJ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.07
Rot. Bonds3

About 2-butyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

2-butyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 54423123) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-butyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name2-butyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID54423123
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-butyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCC12C(=O)OC(=O)C1C1C=CC2C1
InChIInChI=1S/C13H16O3/c1-2-3-6-13-9-5-4-8(7-9)10(13)11(14)16-12(13)15/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyWCEWVZCIRJJXCJ-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-butyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 2-butyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 54423123) is 2-butyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 2-butyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 2-butyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCCCC12C(=O)OC(=O)C1C1C=CC2C1.
What is the InChIKey of 2-butyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is WCEWVZCIRJJXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-6-13-9-5-4-8(7-9)10(13)11(14)16-12(13)15/h4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of 2-butyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
2-butyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 220.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 54423123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).