1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione

C9H10O3 — CID 58609523

IUPAC1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
SMILESCC12C=CC(C)(O1)C(=O)CC2=O
InChIInChI=1S/C9H10O3/c1-8-3-4-9(2,12-8)7(11)5-6(8)10/h3-4H,5H2,1-2H3
InChIKeyMGZQBUOBPVNHMX-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.63
Rot. Bonds

About 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione

1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione (PubChem CID 58609523) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione.

Molecular Properties

Compound Name1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
PubChem CID58609523
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
SMILESCC12C=CC(C)(O1)C(=O)CC2=O
InChIInChI=1S/C9H10O3/c1-8-3-4-9(2,12-8)7(11)5-6(8)10/h3-4H,5H2,1-2H3
InChIKeyMGZQBUOBPVNHMX-UHFFFAOYSA-N
XLogP0.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.63
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 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione?
The IUPAC name of 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione (CID 58609523) is 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione.
What is the SMILES notation for 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione?
The canonical SMILES for 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione is CC12C=CC(C)(O1)C(=O)CC2=O.
What is the InChIKey of 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione?
The InChIKey is MGZQBUOBPVNHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-8-3-4-9(2,12-8)7(11)5-6(8)10/h3-4H,5H2,1-2H3.
What are the key properties of 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione?
1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione has a molecular weight of 166.18 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione is sourced from PubChem (CID 58609523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).