2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C8H6Cl4O2 — CID 2755351

IUPAC2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC12C=CC(O1)C(Cl)(Cl)C(=O)C2(Cl)Cl
InChIInChI=1S/C8H6Cl4O2/c1-6-3-2-4(14-6)7(9,10)5(13)8(6,11)12/h2-4H,1H3
InChIKeyIGAOABLZAVXKOK-UHFFFAOYSA-N
MW275.95 g/mol
LogP2.63
Rot. Bonds

About 2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 2755351) has the molecular formula C8H6Cl4O2 and a molecular weight of 275.95 g/mol. Its IUPAC name is 2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID2755351
Molecular FormulaC8H6Cl4O2
Molecular Weight275.95 g/mol
Exact Mass273.91
IUPAC Name2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC12C=CC(O1)C(Cl)(Cl)C(=O)C2(Cl)Cl
InChIInChI=1S/C8H6Cl4O2/c1-6-3-2-4(14-6)7(9,10)5(13)8(6,11)12/h2-4H,1H3
InChIKeyIGAOABLZAVXKOK-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.95
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 2755351) is 2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC12C=CC(O1)C(Cl)(Cl)C(=O)C2(Cl)Cl.
What is the InChIKey of 2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is IGAOABLZAVXKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl4O2/c1-6-3-2-4(14-6)7(9,10)5(13)8(6,11)12/h2-4H,1H3.
What are the key properties of 2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 275.95 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 2755351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).