8-ethyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C11H12O3 — CID 135274540

IUPAC8-ethyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCC1=CC2OC1C1C(=O)CC(=O)C21
InChIInChI=1S/C11H12O3/c1-2-5-3-8-9-6(12)4-7(13)10(9)11(5)14-8/h3,8-11H,2,4H2,1H3
InChIKeyHNPXEICPWPXIRK-UHFFFAOYSA-N
MW192.21 g/mol
LogP0.88
Rot. Bonds1

About 8-ethyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

8-ethyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 135274540) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 8-ethyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name8-ethyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID135274540
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name8-ethyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCC1=CC2OC1C1C(=O)CC(=O)C21
InChIInChI=1S/C11H12O3/c1-2-5-3-8-9-6(12)4-7(13)10(9)11(5)14-8/h3,8-11H,2,4H2,1H3
InChIKeyHNPXEICPWPXIRK-UHFFFAOYSA-N
XLogP0.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.88
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 8-ethyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 135274540) is 8-ethyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 8-ethyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 8-ethyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCC1=CC2OC1C1C(=O)CC(=O)C21.
What is the InChIKey of 8-ethyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HNPXEICPWPXIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-5-3-8-9-6(12)4-7(13)10(9)11(5)14-8/h3,8-11H,2,4H2,1H3.
What are the key properties of 8-ethyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
8-ethyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 192.21 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 135274540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).