magnesium 2-ethylbut-2-enedioate

C6H6MgO4 — CID 173198263

IUPACmagnesium 2-ethylbut-2-enedioate
SMILESCCC(=CC(=O)[O-])C(=O)[O-].[Mg+2]
InChIInChI=1S/C6H8O4.Mg/c1-2-4(6(9)10)3-5(7)8;/h3H,2H2,1H3,(H,7,8)(H,9,10);/q;+2/p-2
InChIKeyLXASLBPXORERNG-UHFFFAOYSA-L
MW166.41 g/mol
LogP-2.56
Rot. Bonds3

About magnesium 2-ethylbut-2-enedioate

magnesium 2-ethylbut-2-enedioate (PubChem CID 173198263) has the molecular formula C6H6MgO4 and a molecular weight of 166.41 g/mol. Its IUPAC name is magnesium 2-ethylbut-2-enedioate.

Molecular Properties

Compound Namemagnesium 2-ethylbut-2-enedioate
PubChem CID173198263
Molecular FormulaC6H6MgO4
Molecular Weight166.41 g/mol
Exact Mass166.01
IUPAC Namemagnesium 2-ethylbut-2-enedioate
SMILESCCC(=CC(=O)[O-])C(=O)[O-].[Mg+2]
InChIInChI=1S/C6H8O4.Mg/c1-2-4(6(9)10)3-5(7)8;/h3H,2H2,1H3,(H,7,8)(H,9,10);/q;+2/p-2
InChIKeyLXASLBPXORERNG-UHFFFAOYSA-L
XLogP-2.56
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.41
LogP ≤ 5-2.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze magnesium 2-ethylbut-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-butylbut-2-enedioate
CID 135080629
dimagnesium bis((Z)-2-nonylbut-2-enedioate)
CID 158045623
magnesium (Z)-2-dodecylbut-2-enedioate
CID 140979262
dimagnesium bis((Z)-2-decylbut-2-enedioate)
CID 159372540
azanium 2-ethylbut-2-enoate
CID 141087619
calcium (E)-2-octadecylbut-2-enedioate
CID 174675129
strontium (Z)-2-dodecylbut-2-enedioate
CID 140979264
disodium;(Z)-2-octadecylbut-2-enedioate
CID 87072722
dicalcium bis((Z)-2-octadecylbut-2-enedioate)
CID 158633058
dimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate)
CID 139786878
dibutyltin(2+);(Z)-2-octylbut-2-enedioate
CID 159527383
bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate)
CID 21466665

Frequently Asked Questions

What is the IUPAC name of magnesium 2-ethylbut-2-enedioate?
The IUPAC name of magnesium 2-ethylbut-2-enedioate (CID 173198263) is magnesium 2-ethylbut-2-enedioate.
What is the SMILES notation for magnesium 2-ethylbut-2-enedioate?
The canonical SMILES for magnesium 2-ethylbut-2-enedioate is CCC(=CC(=O)[O-])C(=O)[O-].[Mg+2].
What is the InChIKey of magnesium 2-ethylbut-2-enedioate?
The InChIKey is LXASLBPXORERNG-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O4.Mg/c1-2-4(6(9)10)3-5(7)8;/h3H,2H2,1H3,(H,7,8)(H,9,10);/q;+2/p-2.
What are the key properties of magnesium 2-ethylbut-2-enedioate?
magnesium 2-ethylbut-2-enedioate has a molecular weight of 166.41 g/mol, XLogP of -2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 2-ethylbut-2-enedioate is sourced from PubChem (CID 173198263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).