bis(3-bromobutan-2-one);bis(3-chlorobutan-2-one)

C16H28Br2Cl2O4 — CID 159251456

IUPACbis(3-bromobutan-2-one);bis(3-chlorobutan-2-one)
SMILESCC(=O)C(C)Br.CC(=O)C(C)Br.CC(=O)C(C)Cl.CC(=O)C(C)Cl
InChIInChI=1S/2C4H7BrO.2C4H7ClO/c4*1-3(5)4(2)6/h4*3H,1-2H3
InChIKeyKVIRKPBZOFTNEJ-UHFFFAOYSA-N
MW515.11 g/mol
LogP5.12
Rot. Bonds4

About bis(3-bromobutan-2-one);bis(3-chlorobutan-2-one)

bis(3-bromobutan-2-one);bis(3-chlorobutan-2-one) (PubChem CID 159251456) has the molecular formula C16H28Br2Cl2O4 and a molecular weight of 515.11 g/mol. Its IUPAC name is bis(3-bromobutan-2-one);bis(3-chlorobutan-2-one).

Molecular Properties

Compound Namebis(3-bromobutan-2-one);bis(3-chlorobutan-2-one)
PubChem CID159251456
Molecular FormulaC16H28Br2Cl2O4
Molecular Weight515.11 g/mol
Exact Mass511.97
IUPAC Namebis(3-bromobutan-2-one);bis(3-chlorobutan-2-one)
SMILESCC(=O)C(C)Br.CC(=O)C(C)Br.CC(=O)C(C)Cl.CC(=O)C(C)Cl
InChIInChI=1S/2C4H7BrO.2C4H7ClO/c4*1-3(5)4(2)6/h4*3H,1-2H3
InChIKeyKVIRKPBZOFTNEJ-UHFFFAOYSA-N
XLogP5.12
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.11
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 bis(3-bromobutan-2-one);bis(3-chlorobutan-2-one)?
The IUPAC name of bis(3-bromobutan-2-one);bis(3-chlorobutan-2-one) (CID 159251456) is bis(3-bromobutan-2-one);bis(3-chlorobutan-2-one).
What is the SMILES notation for bis(3-bromobutan-2-one);bis(3-chlorobutan-2-one)?
The canonical SMILES for bis(3-bromobutan-2-one);bis(3-chlorobutan-2-one) is CC(=O)C(C)Br.CC(=O)C(C)Br.CC(=O)C(C)Cl.CC(=O)C(C)Cl.
What is the InChIKey of bis(3-bromobutan-2-one);bis(3-chlorobutan-2-one)?
The InChIKey is KVIRKPBZOFTNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H7BrO.2C4H7ClO/c4*1-3(5)4(2)6/h4*3H,1-2H3.
What are the key properties of bis(3-bromobutan-2-one);bis(3-chlorobutan-2-one)?
bis(3-bromobutan-2-one);bis(3-chlorobutan-2-one) has a molecular weight of 515.11 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-bromobutan-2-one);bis(3-chlorobutan-2-one) is sourced from PubChem (CID 159251456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).