1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C12H12Cl4O2 — CID 2755353

IUPAC1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=CCCC12OC(C=C1C)C(Cl)(Cl)C(=O)C2(Cl)Cl
InChIInChI=1S/C12H12Cl4O2/c1-3-4-5-10-7(2)6-8(18-10)11(13,14)9(17)12(10,15)16/h3,6,8H,1,4-5H2,2H3
InChIKeyXYVHULQKIYPAMT-UHFFFAOYSA-N
MW330.04 g/mol
LogP3.97
Rot. Bonds3

About 1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 2755353) has the molecular formula C12H12Cl4O2 and a molecular weight of 330.04 g/mol. Its IUPAC name is 1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID2755353
Molecular FormulaC12H12Cl4O2
Molecular Weight330.04 g/mol
Exact Mass327.96
IUPAC Name1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=CCCC12OC(C=C1C)C(Cl)(Cl)C(=O)C2(Cl)Cl
InChIInChI=1S/C12H12Cl4O2/c1-3-4-5-10-7(2)6-8(18-10)11(13,14)9(17)12(10,15)16/h3,6,8H,1,4-5H2,2H3
InChIKeyXYVHULQKIYPAMT-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.04
LogP ≤ 53.97
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 1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 2755353) is 1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C=CCCC12OC(C=C1C)C(Cl)(Cl)C(=O)C2(Cl)Cl.
What is the InChIKey of 1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is XYVHULQKIYPAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl4O2/c1-3-4-5-10-7(2)6-8(18-10)11(13,14)9(17)12(10,15)16/h3,6,8H,1,4-5H2,2H3.
What are the key properties of 1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 330.04 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 2755353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).