3,5-dibromo-3,5-dimethylheptane-2,6-dione

C9H14Br2O2 — CID 22733671

IUPAC3,5-dibromo-3,5-dimethylheptane-2,6-dione
SMILESCC(=O)C(C)(Br)CC(C)(Br)C(C)=O
InChIInChI=1S/C9H14Br2O2/c1-6(12)8(3,10)5-9(4,11)7(2)13/h5H2,1-4H3
InChIKeyXJHBWFLNLIBIIZ-UHFFFAOYSA-N
MW314.02 g/mol
LogP2.86
Rot. Bonds4

About 3,5-dibromo-3,5-dimethylheptane-2,6-dione

3,5-dibromo-3,5-dimethylheptane-2,6-dione (PubChem CID 22733671) has the molecular formula C9H14Br2O2 and a molecular weight of 314.02 g/mol. Its IUPAC name is 3,5-dibromo-3,5-dimethylheptane-2,6-dione.

Molecular Properties

Compound Name3,5-dibromo-3,5-dimethylheptane-2,6-dione
PubChem CID22733671
Molecular FormulaC9H14Br2O2
Molecular Weight314.02 g/mol
Exact Mass311.94
IUPAC Name3,5-dibromo-3,5-dimethylheptane-2,6-dione
SMILESCC(=O)C(C)(Br)CC(C)(Br)C(C)=O
InChIInChI=1S/C9H14Br2O2/c1-6(12)8(3,10)5-9(4,11)7(2)13/h5H2,1-4H3
InChIKeyXJHBWFLNLIBIIZ-UHFFFAOYSA-N
XLogP2.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.02
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,5-dibromo-3,5-dimethylheptane-2,6-dione?
The IUPAC name of 3,5-dibromo-3,5-dimethylheptane-2,6-dione (CID 22733671) is 3,5-dibromo-3,5-dimethylheptane-2,6-dione.
What is the SMILES notation for 3,5-dibromo-3,5-dimethylheptane-2,6-dione?
The canonical SMILES for 3,5-dibromo-3,5-dimethylheptane-2,6-dione is CC(=O)C(C)(Br)CC(C)(Br)C(C)=O.
What is the InChIKey of 3,5-dibromo-3,5-dimethylheptane-2,6-dione?
The InChIKey is XJHBWFLNLIBIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br2O2/c1-6(12)8(3,10)5-9(4,11)7(2)13/h5H2,1-4H3.
What are the key properties of 3,5-dibromo-3,5-dimethylheptane-2,6-dione?
3,5-dibromo-3,5-dimethylheptane-2,6-dione has a molecular weight of 314.02 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-3,5-dimethylheptane-2,6-dione is sourced from PubChem (CID 22733671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).