2,2,4,4-tetrachloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C11H12Cl4O2 — CID 118963173

IUPAC2,2,4,4-tetrachloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCC12C=CC(CC)(O1)C(Cl)(Cl)C(=O)C2(Cl)Cl
InChIInChI=1S/C11H12Cl4O2/c1-3-8-5-6-9(4-2,17-8)11(14,15)7(16)10(8,12)13/h5-6H,3-4H2,1-2H3
InChIKeyMCWHQTSJTCOCMX-UHFFFAOYSA-N
MW318.03 g/mol
LogP3.80
Rot. Bonds2

About 2,2,4,4-tetrachloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

2,2,4,4-tetrachloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 118963173) has the molecular formula C11H12Cl4O2 and a molecular weight of 318.03 g/mol. Its IUPAC name is 2,2,4,4-tetrachloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name2,2,4,4-tetrachloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID118963173
Molecular FormulaC11H12Cl4O2
Molecular Weight318.03 g/mol
Exact Mass315.96
IUPAC Name2,2,4,4-tetrachloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCC12C=CC(CC)(O1)C(Cl)(Cl)C(=O)C2(Cl)Cl
InChIInChI=1S/C11H12Cl4O2/c1-3-8-5-6-9(4-2,17-8)11(14,15)7(16)10(8,12)13/h5-6H,3-4H2,1-2H3
InChIKeyMCWHQTSJTCOCMX-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.03
LogP ≤ 53.80
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-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 2,2,4,4-tetrachloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 118963173) is 2,2,4,4-tetrachloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 2,2,4,4-tetrachloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 2,2,4,4-tetrachloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CCC12C=CC(CC)(O1)C(Cl)(Cl)C(=O)C2(Cl)Cl.
What is the InChIKey of 2,2,4,4-tetrachloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is MCWHQTSJTCOCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl4O2/c1-3-8-5-6-9(4-2,17-8)11(14,15)7(16)10(8,12)13/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,2,4,4-tetrachloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
2,2,4,4-tetrachloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 318.03 g/mol, XLogP of 3.80, 2 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-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 118963173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).