4,6-dimethyl-2-oxabicyclo[2.2.2]oct-1(6)-ene-5,7-dione

C9H10O3 — CID 140502793

IUPAC4,6-dimethyl-2-oxabicyclo[2.2.2]oct-1(6)-ene-5,7-dione
SMILESCC1=C2OCC(C)(CC2=O)C1=O
InChIInChI=1S/C9H10O3/c1-5-7-6(10)3-9(2,4-12-7)8(5)11/h3-4H2,1-2H3
InChIKeyHACWMVDBUVKZFQ-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.84
Rot. Bonds

About 4,6-dimethyl-2-oxabicyclo[2.2.2]oct-1(6)-ene-5,7-dione

4,6-dimethyl-2-oxabicyclo[2.2.2]oct-1(6)-ene-5,7-dione (PubChem CID 140502793) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4,6-dimethyl-2-oxabicyclo[2.2.2]oct-1(6)-ene-5,7-dione.

Molecular Properties

Compound Name4,6-dimethyl-2-oxabicyclo[2.2.2]oct-1(6)-ene-5,7-dione
PubChem CID140502793
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4,6-dimethyl-2-oxabicyclo[2.2.2]oct-1(6)-ene-5,7-dione
SMILESCC1=C2OCC(C)(CC2=O)C1=O
InChIInChI=1S/C9H10O3/c1-5-7-6(10)3-9(2,4-12-7)8(5)11/h3-4H2,1-2H3
InChIKeyHACWMVDBUVKZFQ-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-oxabicyclo[2.2.2]oct-1(6)-ene-5,7-dione?
The IUPAC name of 4,6-dimethyl-2-oxabicyclo[2.2.2]oct-1(6)-ene-5,7-dione (CID 140502793) is 4,6-dimethyl-2-oxabicyclo[2.2.2]oct-1(6)-ene-5,7-dione.
What is the SMILES notation for 4,6-dimethyl-2-oxabicyclo[2.2.2]oct-1(6)-ene-5,7-dione?
The canonical SMILES for 4,6-dimethyl-2-oxabicyclo[2.2.2]oct-1(6)-ene-5,7-dione is CC1=C2OCC(C)(CC2=O)C1=O.
What is the InChIKey of 4,6-dimethyl-2-oxabicyclo[2.2.2]oct-1(6)-ene-5,7-dione?
The InChIKey is HACWMVDBUVKZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-5-7-6(10)3-9(2,4-12-7)8(5)11/h3-4H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-oxabicyclo[2.2.2]oct-1(6)-ene-5,7-dione?
4,6-dimethyl-2-oxabicyclo[2.2.2]oct-1(6)-ene-5,7-dione has a molecular weight of 166.18 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-oxabicyclo[2.2.2]oct-1(6)-ene-5,7-dione is sourced from PubChem (CID 140502793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).