2,4-dibromo-2-methylhexan-3-one

C7H12Br2O — CID 12696409

IUPAC2,4-dibromo-2-methylhexan-3-one
SMILESCCC(Br)C(=O)C(C)(C)Br
InChIInChI=1S/C7H12Br2O/c1-4-5(8)6(10)7(2,3)9/h5H,4H2,1-3H3
InChIKeyHYPFLNNKESPXGS-UHFFFAOYSA-N
MW271.98 g/mol
LogP2.90
Rot. Bonds3

About 2,4-dibromo-2-methylhexan-3-one

2,4-dibromo-2-methylhexan-3-one (PubChem CID 12696409) has the molecular formula C7H12Br2O and a molecular weight of 271.98 g/mol. Its IUPAC name is 2,4-dibromo-2-methylhexan-3-one.

Molecular Properties

Compound Name2,4-dibromo-2-methylhexan-3-one
PubChem CID12696409
Molecular FormulaC7H12Br2O
Molecular Weight271.98 g/mol
Exact Mass269.93
IUPAC Name2,4-dibromo-2-methylhexan-3-one
SMILESCCC(Br)C(=O)C(C)(C)Br
InChIInChI=1S/C7H12Br2O/c1-4-5(8)6(10)7(2,3)9/h5H,4H2,1-3H3
InChIKeyHYPFLNNKESPXGS-UHFFFAOYSA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.98
LogP ≤ 52.90
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-methylhexan-3-one?
The IUPAC name of 2,4-dibromo-2-methylhexan-3-one (CID 12696409) is 2,4-dibromo-2-methylhexan-3-one.
What is the SMILES notation for 2,4-dibromo-2-methylhexan-3-one?
The canonical SMILES for 2,4-dibromo-2-methylhexan-3-one is CCC(Br)C(=O)C(C)(C)Br.
What is the InChIKey of 2,4-dibromo-2-methylhexan-3-one?
The InChIKey is HYPFLNNKESPXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Br2O/c1-4-5(8)6(10)7(2,3)9/h5H,4H2,1-3H3.
What are the key properties of 2,4-dibromo-2-methylhexan-3-one?
2,4-dibromo-2-methylhexan-3-one has a molecular weight of 271.98 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-2-methylhexan-3-one is sourced from PubChem (CID 12696409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).