magnesium bis(2-oxo-2-(4-oxobutoxy)acetate)

C12H14MgO10 — CID 87706312

IUPACmagnesium bis(2-oxo-2-(4-oxobutoxy)acetate)
SMILESO=CCCCOC(=O)C(=O)[O-].O=CCCCOC(=O)C(=O)[O-].[Mg+2]
InChIInChI=1S/2C6H8O5.Mg/c2*7-3-1-2-4-11-6(10)5(8)9;/h2*3H,1-2,4H2,(H,8,9);/q;;+2/p-2
InChIKeyVXZCDGPLWQXVIF-UHFFFAOYSA-L
MW342.54 g/mol
LogP-3.86
Rot. Bonds8

About magnesium bis(2-oxo-2-(4-oxobutoxy)acetate)

magnesium bis(2-oxo-2-(4-oxobutoxy)acetate) (PubChem CID 87706312) has the molecular formula C12H14MgO10 and a molecular weight of 342.54 g/mol. Its IUPAC name is magnesium bis(2-oxo-2-(4-oxobutoxy)acetate).

Molecular Properties

Compound Namemagnesium bis(2-oxo-2-(4-oxobutoxy)acetate)
PubChem CID87706312
Molecular FormulaC12H14MgO10
Molecular Weight342.54 g/mol
Exact Mass342.04
IUPAC Namemagnesium bis(2-oxo-2-(4-oxobutoxy)acetate)
SMILESO=CCCCOC(=O)C(=O)[O-].O=CCCCOC(=O)C(=O)[O-].[Mg+2]
InChIInChI=1S/2C6H8O5.Mg/c2*7-3-1-2-4-11-6(10)5(8)9;/h2*3H,1-2,4H2,(H,8,9);/q;;+2/p-2
InChIKeyVXZCDGPLWQXVIF-UHFFFAOYSA-L
XLogP-3.86
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.54
LogP ≤ 5-3.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium bis(2-oxo-2-(4-oxobutoxy)acetate)?
The IUPAC name of magnesium bis(2-oxo-2-(4-oxobutoxy)acetate) (CID 87706312) is magnesium bis(2-oxo-2-(4-oxobutoxy)acetate).
What is the SMILES notation for magnesium bis(2-oxo-2-(4-oxobutoxy)acetate)?
The canonical SMILES for magnesium bis(2-oxo-2-(4-oxobutoxy)acetate) is O=CCCCOC(=O)C(=O)[O-].O=CCCCOC(=O)C(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis(2-oxo-2-(4-oxobutoxy)acetate)?
The InChIKey is VXZCDGPLWQXVIF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H8O5.Mg/c2*7-3-1-2-4-11-6(10)5(8)9;/h2*3H,1-2,4H2,(H,8,9);/q;;+2/p-2.
What are the key properties of magnesium bis(2-oxo-2-(4-oxobutoxy)acetate)?
magnesium bis(2-oxo-2-(4-oxobutoxy)acetate) has a molecular weight of 342.54 g/mol, XLogP of -3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(2-oxo-2-(4-oxobutoxy)acetate) is sourced from PubChem (CID 87706312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).