magnesium 2-ethylpropanedioate

C5H6MgO4 — CID 22261989

IUPACmagnesium 2-ethylpropanedioate
SMILESCCC(C(=O)[O-])C(=O)[O-].[Mg+2]
InChIInChI=1S/C5H8O4.Mg/c1-2-3(4(6)7)5(8)9;/h3H,2H2,1H3,(H,6,7)(H,8,9);/q;+2/p-2
InChIKeyNWELDCIRFBARNC-UHFFFAOYSA-L
MW154.40 g/mol
LogP-2.87
Rot. Bonds3

About magnesium 2-ethylpropanedioate

magnesium 2-ethylpropanedioate (PubChem CID 22261989) has the molecular formula C5H6MgO4 and a molecular weight of 154.40 g/mol. Its IUPAC name is magnesium 2-ethylpropanedioate.

Molecular Properties

Compound Namemagnesium 2-ethylpropanedioate
PubChem CID22261989
Molecular FormulaC5H6MgO4
Molecular Weight154.40 g/mol
Exact Mass154.01
IUPAC Namemagnesium 2-ethylpropanedioate
SMILESCCC(C(=O)[O-])C(=O)[O-].[Mg+2]
InChIInChI=1S/C5H8O4.Mg/c1-2-3(4(6)7)5(8)9;/h3H,2H2,1H3,(H,6,7)(H,8,9);/q;+2/p-2
InChIKeyNWELDCIRFBARNC-UHFFFAOYSA-L
XLogP-2.87
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.40
LogP ≤ 5-2.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dialuminum;tris(2-ethylpropanedioate)
CID 157429593
tris(2-ethyl-3-oxopentanoate);iron(3+)
CID 158768715
bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
aluminum;2-ethyl-3-oxobutanoate;dihydroxide
CID 174056917
bis(2-ethyl-3-oxohexanoate);titanium(4+)
CID 175883309
tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)
CID 172999441
bis(2-ethyl-3-oxobutanoate);bis(propan-2-ol);zirconium(2+)
CID 87072394
magnesium bis(2-methylbutanoate)
CID 88739715
bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)
CID 87420710
bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)
CID 87088599
lithium;potassium;2-propylpropanedioate
CID 139411515
2-methylbutanoate
CID 91073357

Frequently Asked Questions

What is the IUPAC name of magnesium 2-ethylpropanedioate?
The IUPAC name of magnesium 2-ethylpropanedioate (CID 22261989) is magnesium 2-ethylpropanedioate.
What is the SMILES notation for magnesium 2-ethylpropanedioate?
The canonical SMILES for magnesium 2-ethylpropanedioate is CCC(C(=O)[O-])C(=O)[O-].[Mg+2].
What is the InChIKey of magnesium 2-ethylpropanedioate?
The InChIKey is NWELDCIRFBARNC-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H8O4.Mg/c1-2-3(4(6)7)5(8)9;/h3H,2H2,1H3,(H,6,7)(H,8,9);/q;+2/p-2.
What are the key properties of magnesium 2-ethylpropanedioate?
magnesium 2-ethylpropanedioate has a molecular weight of 154.40 g/mol, XLogP of -2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 2-ethylpropanedioate is sourced from PubChem (CID 22261989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).