1,6-dibromo-3,3-dimethylhexane-2,4-dione

C8H12Br2O2 — CID 19839138

IUPAC1,6-dibromo-3,3-dimethylhexane-2,4-dione
SMILESCC(C)(C(=O)CBr)C(=O)CCBr
InChIInChI=1S/C8H12Br2O2/c1-8(2,7(12)5-10)6(11)3-4-9/h3-5H2,1-2H3
InChIKeyIXOBOTOQZVFSST-UHFFFAOYSA-N
MW299.99 g/mol
LogP2.33
Rot. Bonds5

About 1,6-dibromo-3,3-dimethylhexane-2,4-dione

1,6-dibromo-3,3-dimethylhexane-2,4-dione (PubChem CID 19839138) has the molecular formula C8H12Br2O2 and a molecular weight of 299.99 g/mol. Its IUPAC name is 1,6-dibromo-3,3-dimethylhexane-2,4-dione.

Molecular Properties

Compound Name1,6-dibromo-3,3-dimethylhexane-2,4-dione
PubChem CID19839138
Molecular FormulaC8H12Br2O2
Molecular Weight299.99 g/mol
Exact Mass297.92
IUPAC Name1,6-dibromo-3,3-dimethylhexane-2,4-dione
SMILESCC(C)(C(=O)CBr)C(=O)CCBr
InChIInChI=1S/C8H12Br2O2/c1-8(2,7(12)5-10)6(11)3-4-9/h3-5H2,1-2H3
InChIKeyIXOBOTOQZVFSST-UHFFFAOYSA-N
XLogP2.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.99
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-1-(3,3-dimethylcyclobutyl)ethan-1-one
CID 165431058
6-Bromo-4,4-dimethylhexan-2-one
CID 21677910
6-Bromo-3,3-dimethylhexan-2-one
CID 21677911
Bromo-dipivaloylmethane
CID 546382
1,5,6-Tribromo-3,3-dimethylhexan-2-one
CID 13561735
1,5-Dibromo-3,3-dimethyl-2-hexanone
CID 13561736
5-Bromo-3,3-dimethyl-2-hexanone
CID 13561737
3-(3-Bromopropyl)-2,4-pentanedione
CID 14306223
1,5-Dibromo-3,3-dimethylpentane-2,4-dione
CID 15270162
1,7-Dibromo-4,4-dimethylheptane-3,5-dione
CID 19839144
1-Bromo-4,4-dimethylhexan-2-one
CID 20300710
1-Bromo-4-ethyl-4-methylhexan-2-one
CID 20300768

Frequently Asked Questions

What is the IUPAC name of 1,6-dibromo-3,3-dimethylhexane-2,4-dione?
The IUPAC name of 1,6-dibromo-3,3-dimethylhexane-2,4-dione (CID 19839138) is 1,6-dibromo-3,3-dimethylhexane-2,4-dione.
What is the SMILES notation for 1,6-dibromo-3,3-dimethylhexane-2,4-dione?
The canonical SMILES for 1,6-dibromo-3,3-dimethylhexane-2,4-dione is CC(C)(C(=O)CBr)C(=O)CCBr.
What is the InChIKey of 1,6-dibromo-3,3-dimethylhexane-2,4-dione?
The InChIKey is IXOBOTOQZVFSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Br2O2/c1-8(2,7(12)5-10)6(11)3-4-9/h3-5H2,1-2H3.
What are the key properties of 1,6-dibromo-3,3-dimethylhexane-2,4-dione?
1,6-dibromo-3,3-dimethylhexane-2,4-dione has a molecular weight of 299.99 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dibromo-3,3-dimethylhexane-2,4-dione is sourced from PubChem (CID 19839138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).