dimagnesium bis((Z)-2-[(E)-but-1-enyl]but-2-enedioate)

C16H16Mg2O8 — CID 139786863

IUPACdimagnesium bis((Z)-2-[(E)-but-1-enyl]but-2-enedioate)
SMILESCC/C=C/C(=C/C(=O)[O-])C(=O)[O-].CC/C=C/C(=C/C(=O)[O-])C(=O)[O-].[Mg+2].[Mg+2]
InChIInChI=1S/2C8H10O4.2Mg/c2*1-2-3-4-6(8(11)12)5-7(9)10;;/h2*3-5H,2H2,1H3,(H,9,10)(H,11,12);;/q;;2*+2/p-4/b2*4-3+,6-5-;;
InChIKeyNRLWMUYSXRHNAA-KGTIJXGVSA-J
MW384.91 g/mol
LogP-4.00
Rot. Bonds8

About dimagnesium bis((Z)-2-[(E)-but-1-enyl]but-2-enedioate)

dimagnesium bis((Z)-2-[(E)-but-1-enyl]but-2-enedioate) (PubChem CID 139786863) has the molecular formula C16H16Mg2O8 and a molecular weight of 384.91 g/mol. Its IUPAC name is dimagnesium bis((Z)-2-[(E)-but-1-enyl]but-2-enedioate).

Molecular Properties

Compound Namedimagnesium bis((Z)-2-[(E)-but-1-enyl]but-2-enedioate)
PubChem CID139786863
Molecular FormulaC16H16Mg2O8
Molecular Weight384.91 g/mol
Exact Mass384.05
IUPAC Namedimagnesium bis((Z)-2-[(E)-but-1-enyl]but-2-enedioate)
SMILESCC/C=C/C(=C/C(=O)[O-])C(=O)[O-].CC/C=C/C(=C/C(=O)[O-])C(=O)[O-].[Mg+2].[Mg+2]
InChIInChI=1S/2C8H10O4.2Mg/c2*1-2-3-4-6(8(11)12)5-7(9)10;;/h2*3-5H,2H2,1H3,(H,9,10)(H,11,12);;/q;;2*+2/p-4/b2*4-3+,6-5-;;
InChIKeyNRLWMUYSXRHNAA-KGTIJXGVSA-J
XLogP-4.00
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 5-4.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimagnesium bis((Z)-2-[(E)-but-1-enyl]but-2-enedioate)?
The IUPAC name of dimagnesium bis((Z)-2-[(E)-but-1-enyl]but-2-enedioate) (CID 139786863) is dimagnesium bis((Z)-2-[(E)-but-1-enyl]but-2-enedioate).
What is the SMILES notation for dimagnesium bis((Z)-2-[(E)-but-1-enyl]but-2-enedioate)?
The canonical SMILES for dimagnesium bis((Z)-2-[(E)-but-1-enyl]but-2-enedioate) is CC/C=C/C(=C/C(=O)[O-])C(=O)[O-].CC/C=C/C(=C/C(=O)[O-])C(=O)[O-].[Mg+2].[Mg+2].
What is the InChIKey of dimagnesium bis((Z)-2-[(E)-but-1-enyl]but-2-enedioate)?
The InChIKey is NRLWMUYSXRHNAA-KGTIJXGVSA-J. The full InChI is InChI=1S/2C8H10O4.2Mg/c2*1-2-3-4-6(8(11)12)5-7(9)10;;/h2*3-5H,2H2,1H3,(H,9,10)(H,11,12);;/q;;2*+2/p-4/b2*4-3+,6-5-;;.
What are the key properties of dimagnesium bis((Z)-2-[(E)-but-1-enyl]but-2-enedioate)?
dimagnesium bis((Z)-2-[(E)-but-1-enyl]but-2-enedioate) has a molecular weight of 384.91 g/mol, XLogP of -4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimagnesium bis((Z)-2-[(E)-but-1-enyl]but-2-enedioate) is sourced from PubChem (CID 139786863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).