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

C8H7Cl3O2 — CID 5248147

IUPAC2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC12C=CC(O1)C(Cl)(Cl)C(=O)C2Cl
InChIInChI=1S/C8H7Cl3O2/c1-7-3-2-4(13-7)8(10,11)6(12)5(7)9/h2-5H,1H3
InChIKeyVUILWPMZAZGNMU-UHFFFAOYSA-N
MW241.50 g/mol
LogP2.06
Rot. Bonds

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

2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 5248147) has the molecular formula C8H7Cl3O2 and a molecular weight of 241.50 g/mol. Its IUPAC name is 2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID5248147
Molecular FormulaC8H7Cl3O2
Molecular Weight241.50 g/mol
Exact Mass239.95
IUPAC Name2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC12C=CC(O1)C(Cl)(Cl)C(=O)C2Cl
InChIInChI=1S/C8H7Cl3O2/c1-7-3-2-4(13-7)8(10,11)6(12)5(7)9/h2-5H,1H3
InChIKeyVUILWPMZAZGNMU-UHFFFAOYSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.50
LogP ≤ 52.06
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 2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 5248147) is 2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC12C=CC(O1)C(Cl)(Cl)C(=O)C2Cl.
What is the InChIKey of 2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is VUILWPMZAZGNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3O2/c1-7-3-2-4(13-7)8(10,11)6(12)5(7)9/h2-5H,1H3.
What are the key properties of 2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 241.50 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 5248147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).