5,5-dibromo-2-methylhexan-3-one

C7H12Br2O — CID 88577615

IUPAC5,5-dibromo-2-methylhexan-3-one
SMILESCC(C)C(=O)CC(C)(Br)Br
InChIInChI=1S/C7H12Br2O/c1-5(2)6(10)4-7(3,8)9/h5H,4H2,1-3H3
InChIKeyGSIUWKHGSQAYIN-UHFFFAOYSA-N
MW271.98 g/mol
LogP3.11
Rot. Bonds3

About 5,5-dibromo-2-methylhexan-3-one

5,5-dibromo-2-methylhexan-3-one (PubChem CID 88577615) has the molecular formula C7H12Br2O and a molecular weight of 271.98 g/mol. Its IUPAC name is 5,5-dibromo-2-methylhexan-3-one.

Molecular Properties

Compound Name5,5-dibromo-2-methylhexan-3-one
PubChem CID88577615
Molecular FormulaC7H12Br2O
Molecular Weight271.98 g/mol
Exact Mass269.93
IUPAC Name5,5-dibromo-2-methylhexan-3-one
SMILESCC(C)C(=O)CC(C)(Br)Br
InChIInChI=1S/C7H12Br2O/c1-5(2)6(10)4-7(3,8)9/h5H,4H2,1-3H3
InChIKeyGSIUWKHGSQAYIN-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,5-difluoro-2-methylhexan-3-one
CID 88577617
2,2,5-trimethyl-4-oxohexanenitrile
CID 142310982
2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one
CID 159574495
(Z)-2,5,5,8-tetramethylnon-6-en-3-one
CID 130218616
ethyl 2,2,5-trimethyl-4-oxohexanoate
CID 59702392
N-[1-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylpropan-2-yl]-2-methylpropanamide
CID 177228227
2,5,5-trimethylundecane-3,6-dione
CID 87629470
2,6,6,7-tetramethyloctan-3-one
CID 155625283
1-methoxy-2,2,6-trimethylheptane-3,5-dione
CID 88959236
1-(4-hydroxy-2-methylbutan-2-yl)oxy-3-methylbutan-2-one
CID 123147699
7-hydroxy-2,6,6-trimethylheptan-3-one
CID 159974911
2,6,6-trimethyloctane-3,5-dione
CID 87814005

Frequently Asked Questions

What is the IUPAC name of 5,5-dibromo-2-methylhexan-3-one?
The IUPAC name of 5,5-dibromo-2-methylhexan-3-one (CID 88577615) is 5,5-dibromo-2-methylhexan-3-one.
What is the SMILES notation for 5,5-dibromo-2-methylhexan-3-one?
The canonical SMILES for 5,5-dibromo-2-methylhexan-3-one is CC(C)C(=O)CC(C)(Br)Br.
What is the InChIKey of 5,5-dibromo-2-methylhexan-3-one?
The InChIKey is GSIUWKHGSQAYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Br2O/c1-5(2)6(10)4-7(3,8)9/h5H,4H2,1-3H3.
What are the key properties of 5,5-dibromo-2-methylhexan-3-one?
5,5-dibromo-2-methylhexan-3-one has a molecular weight of 271.98 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibromo-2-methylhexan-3-one is sourced from PubChem (CID 88577615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).