2,4-dibromo-2,4-ditert-butylcyclobutan-1-one

C12H20Br2O — CID 15202519

IUPAC2,4-dibromo-2,4-ditert-butylcyclobutan-1-one
SMILESCC(C)(C)C1(Br)CC(Br)(C(C)(C)C)C1=O
InChIInChI=1S/C12H20Br2O/c1-9(2,3)11(13)7-12(14,8(11)15)10(4,5)6/h7H2,1-6H3
InChIKeyRPKQVCFKQQQHCE-UHFFFAOYSA-N
MW340.10 g/mol
LogP4.32
Rot. Bonds

About 2,4-dibromo-2,4-ditert-butylcyclobutan-1-one

2,4-dibromo-2,4-ditert-butylcyclobutan-1-one (PubChem CID 15202519) has the molecular formula C12H20Br2O and a molecular weight of 340.10 g/mol. Its IUPAC name is 2,4-dibromo-2,4-ditert-butylcyclobutan-1-one.

Molecular Properties

Compound Name2,4-dibromo-2,4-ditert-butylcyclobutan-1-one
PubChem CID15202519
Molecular FormulaC12H20Br2O
Molecular Weight340.10 g/mol
Exact Mass337.99
IUPAC Name2,4-dibromo-2,4-ditert-butylcyclobutan-1-one
SMILESCC(C)(C)C1(Br)CC(Br)(C(C)(C)C)C1=O
InChIInChI=1S/C12H20Br2O/c1-9(2,3)11(13)7-12(14,8(11)15)10(4,5)6/h7H2,1-6H3
InChIKeyRPKQVCFKQQQHCE-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.10
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-2,4-ditert-butylcyclobutan-1-one?
The IUPAC name of 2,4-dibromo-2,4-ditert-butylcyclobutan-1-one (CID 15202519) is 2,4-dibromo-2,4-ditert-butylcyclobutan-1-one.
What is the SMILES notation for 2,4-dibromo-2,4-ditert-butylcyclobutan-1-one?
The canonical SMILES for 2,4-dibromo-2,4-ditert-butylcyclobutan-1-one is CC(C)(C)C1(Br)CC(Br)(C(C)(C)C)C1=O.
What is the InChIKey of 2,4-dibromo-2,4-ditert-butylcyclobutan-1-one?
The InChIKey is RPKQVCFKQQQHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Br2O/c1-9(2,3)11(13)7-12(14,8(11)15)10(4,5)6/h7H2,1-6H3.
What are the key properties of 2,4-dibromo-2,4-ditert-butylcyclobutan-1-one?
2,4-dibromo-2,4-ditert-butylcyclobutan-1-one has a molecular weight of 340.10 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-2,4-ditert-butylcyclobutan-1-one is sourced from PubChem (CID 15202519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).