magnesium;butane;oxolane;bromide

C8H17BrMgO — CID 131730062

IUPACmagnesium;butane;oxolane;bromide
SMILESC1CCOC1.[Br-].[CH2-]CCC.[Mg+2]
InChIInChI=1S/C4H8O.C4H9.BrH.Mg/c1-2-4-5-3-1;1-3-4-2;;/h1-4H2;1,3-4H2,2H3;1H;/q;-1;;+2/p-1
InChIKeyZPIGWWNIRRFDCV-UHFFFAOYSA-M
MW233.43 g/mol
LogP-0.96
Rot. Bonds1

About magnesium;butane;oxolane;bromide

magnesium;butane;oxolane;bromide (PubChem CID 131730062) has the molecular formula C8H17BrMgO and a molecular weight of 233.43 g/mol. Its IUPAC name is magnesium;butane;oxolane;bromide.

Molecular Properties

Compound Namemagnesium;butane;oxolane;bromide
PubChem CID131730062
Molecular FormulaC8H17BrMgO
Molecular Weight233.43 g/mol
Exact Mass232.03
IUPAC Namemagnesium;butane;oxolane;bromide
SMILESC1CCOC1.[Br-].[CH2-]CCC.[Mg+2]
InChIInChI=1S/C4H8O.C4H9.BrH.Mg/c1-2-4-5-3-1;1-3-4-2;;/h1-4H2;1,3-4H2,2H3;1H;/q;-1;;+2/p-1
InChIKeyZPIGWWNIRRFDCV-UHFFFAOYSA-M
XLogP-0.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.43
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium;butane;oxolane;bromide?
The IUPAC name of magnesium;butane;oxolane;bromide (CID 131730062) is magnesium;butane;oxolane;bromide.
What is the SMILES notation for magnesium;butane;oxolane;bromide?
The canonical SMILES for magnesium;butane;oxolane;bromide is C1CCOC1.[Br-].[CH2-]CCC.[Mg+2].
What is the InChIKey of magnesium;butane;oxolane;bromide?
The InChIKey is ZPIGWWNIRRFDCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O.C4H9.BrH.Mg/c1-2-4-5-3-1;1-3-4-2;;/h1-4H2;1,3-4H2,2H3;1H;/q;-1;;+2/p-1.
What are the key properties of magnesium;butane;oxolane;bromide?
magnesium;butane;oxolane;bromide has a molecular weight of 233.43 g/mol, XLogP of -0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;butane;oxolane;bromide is sourced from PubChem (CID 131730062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).