4-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-3,5-dione

C10H10O3 — CID 14967333

IUPAC4-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-3,5-dione
SMILESO=C1OC(=O)C2=C1C1CCC2CC1
InChIInChI=1S/C10H10O3/c11-9-7-5-1-2-6(4-3-5)8(7)10(12)13-9/h5-6H,1-4H2
InChIKeyZECOOENHOVXEDD-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.19
Rot. Bonds

About 4-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-3,5-dione

4-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-3,5-dione (PubChem CID 14967333) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-3,5-dione.

Molecular Properties

Compound Name4-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-3,5-dione
PubChem CID14967333
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name4-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-3,5-dione
SMILESO=C1OC(=O)C2=C1C1CCC2CC1
InChIInChI=1S/C10H10O3/c11-9-7-5-1-2-6(4-3-5)8(7)10(12)13-9/h5-6H,1-4H2
InChIKeyZECOOENHOVXEDD-UHFFFAOYSA-N
XLogP1.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-3,5-dione?
The IUPAC name of 4-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-3,5-dione (CID 14967333) is 4-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-3,5-dione.
What is the SMILES notation for 4-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-3,5-dione?
The canonical SMILES for 4-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-3,5-dione is O=C1OC(=O)C2=C1C1CCC2CC1.
What is the InChIKey of 4-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-3,5-dione?
The InChIKey is ZECOOENHOVXEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c11-9-7-5-1-2-6(4-3-5)8(7)10(12)13-9/h5-6H,1-4H2.
What are the key properties of 4-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-3,5-dione?
4-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-3,5-dione has a molecular weight of 178.19 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-3,5-dione is sourced from PubChem (CID 14967333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).