magnesium bis(3-methylbut-2-enoate)

C10H14MgO4 — CID 140862404

IUPACmagnesium bis(3-methylbut-2-enoate)
SMILESCC(C)=CC(=O)[O-].CC(C)=CC(=O)[O-].[Mg+2]
InChIInChI=1S/2C5H8O2.Mg/c2*1-4(2)3-5(6)7;/h2*3H,1-2H3,(H,6,7);/q;;+2/p-2
InChIKeyWKAYSLPVSMUVEH-UHFFFAOYSA-L
MW222.52 g/mol
LogP-0.98
Rot. Bonds2

About magnesium bis(3-methylbut-2-enoate)

magnesium bis(3-methylbut-2-enoate) (PubChem CID 140862404) has the molecular formula C10H14MgO4 and a molecular weight of 222.52 g/mol. Its IUPAC name is magnesium bis(3-methylbut-2-enoate).

Molecular Properties

Compound Namemagnesium bis(3-methylbut-2-enoate)
PubChem CID140862404
Molecular FormulaC10H14MgO4
Molecular Weight222.52 g/mol
Exact Mass222.07
IUPAC Namemagnesium bis(3-methylbut-2-enoate)
SMILESCC(C)=CC(=O)[O-].CC(C)=CC(=O)[O-].[Mg+2]
InChIInChI=1S/2C5H8O2.Mg/c2*1-4(2)3-5(6)7;/h2*3H,1-2H3,(H,6,7);/q;;+2/p-2
InChIKeyWKAYSLPVSMUVEH-UHFFFAOYSA-L
XLogP-0.98
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.52
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis((Z)-3-chlorobut-2-enoate);mercury(2+)
CID 22603930
bis(antimony(3+));tris((Z)-2-methylbut-2-enedioate)
CID 160759783
magnesium;methanolate;acetate
CID 140982127
sodium;alumane;acetate
CID 173418045
dimagnesium;tetraacetate;hydrate
CID 139682585
azanium 4-amino-3-methyl-4-oxobut-2-enoate
CID 57371237
disodium;(E)-2-acetylbut-2-enedioate
CID 175067117
magnesium;bis((Z)-4-oxopent-2-en-2-olate);hydrate
CID 133109982
magnesium 2-ethylbut-2-enedioate
CID 173198263
tetrakis((2E)-3,7-dimethylocta-2,6-dienoate);molybdenum(4+)
CID 175882289
barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate)
CID 175905407
3-methylbut-2-enoic acid;propan-2-one
CID 174970520

Frequently Asked Questions

What is the IUPAC name of magnesium bis(3-methylbut-2-enoate)?
The IUPAC name of magnesium bis(3-methylbut-2-enoate) (CID 140862404) is magnesium bis(3-methylbut-2-enoate).
What is the SMILES notation for magnesium bis(3-methylbut-2-enoate)?
The canonical SMILES for magnesium bis(3-methylbut-2-enoate) is CC(C)=CC(=O)[O-].CC(C)=CC(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis(3-methylbut-2-enoate)?
The InChIKey is WKAYSLPVSMUVEH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H8O2.Mg/c2*1-4(2)3-5(6)7;/h2*3H,1-2H3,(H,6,7);/q;;+2/p-2.
What are the key properties of magnesium bis(3-methylbut-2-enoate)?
magnesium bis(3-methylbut-2-enoate) has a molecular weight of 222.52 g/mol, XLogP of -0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(3-methylbut-2-enoate) is sourced from PubChem (CID 140862404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).