magnesium 2-butan-2-yl-2-methylpropanedioate

C8H12MgO4 — CID 153424031

IUPACmagnesium 2-butan-2-yl-2-methylpropanedioate
SMILESCCC(C)C(C)(C(=O)[O-])C(=O)[O-].[Mg+2]
InChIInChI=1S/C8H14O4.Mg/c1-4-5(2)8(3,6(9)10)7(11)12;/h5H,4H2,1-3H3,(H,9,10)(H,11,12);/q;+2/p-2
InChIKeyPYRLSAGMAWJOQY-UHFFFAOYSA-L
MW196.48 g/mol
LogP-1.84
Rot. Bonds4

About magnesium 2-butan-2-yl-2-methylpropanedioate

magnesium 2-butan-2-yl-2-methylpropanedioate (PubChem CID 153424031) has the molecular formula C8H12MgO4 and a molecular weight of 196.48 g/mol. Its IUPAC name is magnesium 2-butan-2-yl-2-methylpropanedioate.

Molecular Properties

Compound Namemagnesium 2-butan-2-yl-2-methylpropanedioate
PubChem CID153424031
Molecular FormulaC8H12MgO4
Molecular Weight196.48 g/mol
Exact Mass196.06
IUPAC Namemagnesium 2-butan-2-yl-2-methylpropanedioate
SMILESCCC(C)C(C)(C(=O)[O-])C(=O)[O-].[Mg+2]
InChIInChI=1S/C8H14O4.Mg/c1-4-5(2)8(3,6(9)10)7(11)12;/h5H,4H2,1-3H3,(H,9,10)(H,11,12);/q;+2/p-2
InChIKeyPYRLSAGMAWJOQY-UHFFFAOYSA-L
XLogP-1.84
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.48
LogP ≤ 5-1.84
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

lithium;potassium;2-heptan-2-yl-2-methylpropanedioate
CID 139411138
potassium;sodium;2-methyl-2-octan-2-ylpropanedioate
CID 139411583
potassium;sodium;2-butan-2-yl-2-methylpropanedioic acid;hydride
CID 174967495
magnesium;hydride;2,2,3-trimethylpentanoic acid
CID 175225022
magnesium bis(2-methylbutanoate)
CID 88739715
methyl 2,3-dimethyl-2-silylpentanoate
CID 173470080
potassium 2,2,3-trimethylheptanoate
CID 175224943
(3S)-2,2-difluoro-3-methylpentane
CID 129370790
2,3,3,4-tetramethylhexanamide
CID 90191700
3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium
CID 21290420
2,2-dimethylpropanoate;ethyl-di(propan-2-yl)azanium
CID 87298989
2,4,4,5-tetramethylheptan-2-ol
CID 123728080

Frequently Asked Questions

What is the IUPAC name of magnesium 2-butan-2-yl-2-methylpropanedioate?
The IUPAC name of magnesium 2-butan-2-yl-2-methylpropanedioate (CID 153424031) is magnesium 2-butan-2-yl-2-methylpropanedioate.
What is the SMILES notation for magnesium 2-butan-2-yl-2-methylpropanedioate?
The canonical SMILES for magnesium 2-butan-2-yl-2-methylpropanedioate is CCC(C)C(C)(C(=O)[O-])C(=O)[O-].[Mg+2].
What is the InChIKey of magnesium 2-butan-2-yl-2-methylpropanedioate?
The InChIKey is PYRLSAGMAWJOQY-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H14O4.Mg/c1-4-5(2)8(3,6(9)10)7(11)12;/h5H,4H2,1-3H3,(H,9,10)(H,11,12);/q;+2/p-2.
What are the key properties of magnesium 2-butan-2-yl-2-methylpropanedioate?
magnesium 2-butan-2-yl-2-methylpropanedioate has a molecular weight of 196.48 g/mol, XLogP of -1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 2-butan-2-yl-2-methylpropanedioate is sourced from PubChem (CID 153424031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).