1,1-dibromo-3-triethylsilylpropan-2-one

C9H18Br2OSi — CID 12501090

IUPAC1,1-dibromo-3-triethylsilylpropan-2-one
SMILESCC[Si](CC)(CC)CC(=O)C(Br)Br
InChIInChI=1S/C9H18Br2OSi/c1-4-13(5-2,6-3)7-8(12)9(10)11/h9H,4-7H2,1-3H3
InChIKeyJXENWPDXRZXJMC-UHFFFAOYSA-N
MW330.14 g/mol
LogP4.18
Rot. Bonds6

About 1,1-dibromo-3-triethylsilylpropan-2-one

1,1-dibromo-3-triethylsilylpropan-2-one (PubChem CID 12501090) has the molecular formula C9H18Br2OSi and a molecular weight of 330.14 g/mol. Its IUPAC name is 1,1-dibromo-3-triethylsilylpropan-2-one.

Molecular Properties

Compound Name1,1-dibromo-3-triethylsilylpropan-2-one
PubChem CID12501090
Molecular FormulaC9H18Br2OSi
Molecular Weight330.14 g/mol
Exact Mass327.95
IUPAC Name1,1-dibromo-3-triethylsilylpropan-2-one
SMILESCC[Si](CC)(CC)CC(=O)C(Br)Br
InChIInChI=1S/C9H18Br2OSi/c1-4-13(5-2,6-3)7-8(12)9(10)11/h9H,4-7H2,1-3H3
InChIKeyJXENWPDXRZXJMC-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dibromo-3-triethylsilylpropan-2-one?
The IUPAC name of 1,1-dibromo-3-triethylsilylpropan-2-one (CID 12501090) is 1,1-dibromo-3-triethylsilylpropan-2-one.
What is the SMILES notation for 1,1-dibromo-3-triethylsilylpropan-2-one?
The canonical SMILES for 1,1-dibromo-3-triethylsilylpropan-2-one is CC[Si](CC)(CC)CC(=O)C(Br)Br.
What is the InChIKey of 1,1-dibromo-3-triethylsilylpropan-2-one?
The InChIKey is JXENWPDXRZXJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Br2OSi/c1-4-13(5-2,6-3)7-8(12)9(10)11/h9H,4-7H2,1-3H3.
What are the key properties of 1,1-dibromo-3-triethylsilylpropan-2-one?
1,1-dibromo-3-triethylsilylpropan-2-one has a molecular weight of 330.14 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-3-triethylsilylpropan-2-one is sourced from PubChem (CID 12501090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).