magnesium buta-1,3-diene

C4H6Mg+2 — CID 12825333

IUPACmagnesium buta-1,3-diene
SMILESC=CC=C.[Mg+2]
InChIInChI=1S/C4H6.Mg/c1-3-4-2;/h3-4H,1-2H2;/q;+2
InChIKeyALBQKRDVOSWLTI-UHFFFAOYSA-N
MW78.40 g/mol
LogP0.98
Rot. Bonds1

About magnesium buta-1,3-diene

magnesium buta-1,3-diene (PubChem CID 12825333) has the molecular formula C4H6Mg+2 and a molecular weight of 78.40 g/mol. Its IUPAC name is magnesium buta-1,3-diene.

Molecular Properties

Compound Namemagnesium buta-1,3-diene
PubChem CID12825333
Molecular FormulaC4H6Mg+2
Molecular Weight78.40 g/mol
Exact Mass78.03
IUPAC Namemagnesium buta-1,3-diene
SMILESC=CC=C.[Mg+2]
InChIInChI=1S/C4H6.Mg/c1-3-4-2;/h3-4H,1-2H2;/q;+2
InChIKeyALBQKRDVOSWLTI-UHFFFAOYSA-N
XLogP0.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50078.40
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

magnesium;buta-1,3-diene;hydride
CID 173132435
buta-1,3-diene
CID 7845
buta-1,3-diene;sulfanide
CID 19865721
buta-1,3-diene;niobium
CID 159648114
buta-1,3-diene;zirconium
CID 173105589
CID 158304462
CID 158304462
buta-1,3-diene;hydrochloride
CID 22994657
buta-1,3-diene;iron
CID 162166564
buta-1,3-diene;hydrazine
CID 159339609
buta-1,3-diene;molecular oxygen
CID 141321384
buta-1,3-diene;methane;uranium
CID 159390799
potassium;buta-1,3-diene;hydride
CID 173344451

Frequently Asked Questions

What is the IUPAC name of magnesium buta-1,3-diene?
The IUPAC name of magnesium buta-1,3-diene (CID 12825333) is magnesium buta-1,3-diene.
What is the SMILES notation for magnesium buta-1,3-diene?
The canonical SMILES for magnesium buta-1,3-diene is C=CC=C.[Mg+2].
What is the InChIKey of magnesium buta-1,3-diene?
The InChIKey is ALBQKRDVOSWLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.Mg/c1-3-4-2;/h3-4H,1-2H2;/q;+2.
What are the key properties of magnesium buta-1,3-diene?
magnesium buta-1,3-diene has a molecular weight of 78.40 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium buta-1,3-diene is sourced from PubChem (CID 12825333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).