1,7-dibromo-4,4-dimethylheptane-3,5-dione

C9H14Br2O2 — CID 19839144

IUPAC1,7-dibromo-4,4-dimethylheptane-3,5-dione
SMILESCC(C)(C(=O)CCBr)C(=O)CCBr
InChIInChI=1S/C9H14Br2O2/c1-9(2,7(12)3-5-10)8(13)4-6-11/h3-6H2,1-2H3
InChIKeyJFWXUZAWOLWHPF-UHFFFAOYSA-N
MW314.02 g/mol
LogP2.72
Rot. Bonds6

About 1,7-dibromo-4,4-dimethylheptane-3,5-dione

1,7-dibromo-4,4-dimethylheptane-3,5-dione (PubChem CID 19839144) has the molecular formula C9H14Br2O2 and a molecular weight of 314.02 g/mol. Its IUPAC name is 1,7-dibromo-4,4-dimethylheptane-3,5-dione.

Molecular Properties

Compound Name1,7-dibromo-4,4-dimethylheptane-3,5-dione
PubChem CID19839144
Molecular FormulaC9H14Br2O2
Molecular Weight314.02 g/mol
Exact Mass311.94
IUPAC Name1,7-dibromo-4,4-dimethylheptane-3,5-dione
SMILESCC(C)(C(=O)CCBr)C(=O)CCBr
InChIInChI=1S/C9H14Br2O2/c1-9(2,7(12)3-5-10)8(13)4-6-11/h3-6H2,1-2H3
InChIKeyJFWXUZAWOLWHPF-UHFFFAOYSA-N
XLogP2.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.02
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of 1,7-dibromo-4,4-dimethylheptane-3,5-dione?
The IUPAC name of 1,7-dibromo-4,4-dimethylheptane-3,5-dione (CID 19839144) is 1,7-dibromo-4,4-dimethylheptane-3,5-dione.
What is the SMILES notation for 1,7-dibromo-4,4-dimethylheptane-3,5-dione?
The canonical SMILES for 1,7-dibromo-4,4-dimethylheptane-3,5-dione is CC(C)(C(=O)CCBr)C(=O)CCBr.
What is the InChIKey of 1,7-dibromo-4,4-dimethylheptane-3,5-dione?
The InChIKey is JFWXUZAWOLWHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br2O2/c1-9(2,7(12)3-5-10)8(13)4-6-11/h3-6H2,1-2H3.
What are the key properties of 1,7-dibromo-4,4-dimethylheptane-3,5-dione?
1,7-dibromo-4,4-dimethylheptane-3,5-dione has a molecular weight of 314.02 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibromo-4,4-dimethylheptane-3,5-dione is sourced from PubChem (CID 19839144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).