8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C11H12O3 — CID 54571393

IUPAC8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C(C)C2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C11H12O3/c1-4-5(2)7-3-6(4)8-9(7)11(13)14-10(8)12/h6-9H,3H2,1-2H3
InChIKeyZXMXTQKOFROSLQ-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.29
Rot. Bonds

About 8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 54571393) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID54571393
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C(C)C2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C11H12O3/c1-4-5(2)7-3-6(4)8-9(7)11(13)14-10(8)12/h6-9H,3H2,1-2H3
InChIKeyZXMXTQKOFROSLQ-UHFFFAOYSA-N
XLogP1.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.29
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 8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 54571393) is 8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1=C(C)C2CC1C1C(=O)OC(=O)C21.
What is the InChIKey of 8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZXMXTQKOFROSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-4-5(2)7-3-6(4)8-9(7)11(13)14-10(8)12/h6-9H,3H2,1-2H3.
What are the key properties of 8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 192.21 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 54571393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).