2,2-dibromo-1,1-dimethoxyhexan-3-one

C8H14Br2O3 — CID 10734293

IUPAC2,2-dibromo-1,1-dimethoxyhexan-3-one
SMILESCCCC(=O)C(Br)(Br)C(OC)OC
InChIInChI=1S/C8H14Br2O3/c1-4-5-6(11)8(9,10)7(12-2)13-3/h7H,4-5H2,1-3H3
InChIKeyRMOQESWWSIEZND-UHFFFAOYSA-N
MW318.01 g/mol
LogP2.46
Rot. Bonds6

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

2,2-dibromo-1,1-dimethoxyhexan-3-one (PubChem CID 10734293) has the molecular formula C8H14Br2O3 and a molecular weight of 318.01 g/mol. Its IUPAC name is 2,2-dibromo-1,1-dimethoxyhexan-3-one.

Molecular Properties

Compound Name2,2-dibromo-1,1-dimethoxyhexan-3-one
PubChem CID10734293
Molecular FormulaC8H14Br2O3
Molecular Weight318.01 g/mol
Exact Mass315.93
IUPAC Name2,2-dibromo-1,1-dimethoxyhexan-3-one
SMILESCCCC(=O)C(Br)(Br)C(OC)OC
InChIInChI=1S/C8H14Br2O3/c1-4-5-6(11)8(9,10)7(12-2)13-3/h7H,4-5H2,1-3H3
InChIKeyRMOQESWWSIEZND-UHFFFAOYSA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.01
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-1,1-dimethoxyhexan-3-one?
The IUPAC name of 2,2-dibromo-1,1-dimethoxyhexan-3-one (CID 10734293) is 2,2-dibromo-1,1-dimethoxyhexan-3-one.
What is the SMILES notation for 2,2-dibromo-1,1-dimethoxyhexan-3-one?
The canonical SMILES for 2,2-dibromo-1,1-dimethoxyhexan-3-one is CCCC(=O)C(Br)(Br)C(OC)OC.
What is the InChIKey of 2,2-dibromo-1,1-dimethoxyhexan-3-one?
The InChIKey is RMOQESWWSIEZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Br2O3/c1-4-5-6(11)8(9,10)7(12-2)13-3/h7H,4-5H2,1-3H3.
What are the key properties of 2,2-dibromo-1,1-dimethoxyhexan-3-one?
2,2-dibromo-1,1-dimethoxyhexan-3-one has a molecular weight of 318.01 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1,1-dimethoxyhexan-3-one is sourced from PubChem (CID 10734293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).