lithium;sodium;(1E)-1-ethoxy-2-methylbuta-1,3-diene-1,3-diolate

C7H10LiNaO3 — CID 134940654

IUPAClithium;sodium;(1E)-1-ethoxy-2-methylbuta-1,3-diene-1,3-diolate
SMILESC=C([O-])/C(C)=C(\[O-])OCC.[Li+].[Na+]
InChIInChI=1S/C7H12O3.Li.Na/c1-4-10-7(9)5(2)6(3)8;;/h8-9H,3-4H2,1-2H3;;/q;2*+1/p-2/b7-5+;;
InChIKeySBUQZSJHDDKMCU-WVKUUHRJSA-L
MW172.08 g/mol
LogP-6.50
Rot. Bonds3

About lithium;sodium;(1E)-1-ethoxy-2-methylbuta-1,3-diene-1,3-diolate

lithium;sodium;(1E)-1-ethoxy-2-methylbuta-1,3-diene-1,3-diolate (PubChem CID 134940654) has the molecular formula C7H10LiNaO3 and a molecular weight of 172.08 g/mol. Its IUPAC name is lithium;sodium;(1E)-1-ethoxy-2-methylbuta-1,3-diene-1,3-diolate.

Molecular Properties

Compound Namelithium;sodium;(1E)-1-ethoxy-2-methylbuta-1,3-diene-1,3-diolate
PubChem CID134940654
Molecular FormulaC7H10LiNaO3
Molecular Weight172.08 g/mol
Exact Mass172.07
IUPAC Namelithium;sodium;(1E)-1-ethoxy-2-methylbuta-1,3-diene-1,3-diolate
SMILESC=C([O-])/C(C)=C(\[O-])OCC.[Li+].[Na+]
InChIInChI=1S/C7H12O3.Li.Na/c1-4-10-7(9)5(2)6(3)8;;/h8-9H,3-4H2,1-2H3;;/q;2*+1/p-2/b7-5+;;
InChIKeySBUQZSJHDDKMCU-WVKUUHRJSA-L
XLogP-6.50
TPSA55.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.08
LogP ≤ 5-6.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium;sodium;(1E)-1-ethoxy-2-methylbuta-1,3-diene-1,3-diolate?
The IUPAC name of lithium;sodium;(1E)-1-ethoxy-2-methylbuta-1,3-diene-1,3-diolate (CID 134940654) is lithium;sodium;(1E)-1-ethoxy-2-methylbuta-1,3-diene-1,3-diolate.
What is the SMILES notation for lithium;sodium;(1E)-1-ethoxy-2-methylbuta-1,3-diene-1,3-diolate?
The canonical SMILES for lithium;sodium;(1E)-1-ethoxy-2-methylbuta-1,3-diene-1,3-diolate is C=C([O-])/C(C)=C(\[O-])OCC.[Li+].[Na+].
What is the InChIKey of lithium;sodium;(1E)-1-ethoxy-2-methylbuta-1,3-diene-1,3-diolate?
The InChIKey is SBUQZSJHDDKMCU-WVKUUHRJSA-L. The full InChI is InChI=1S/C7H12O3.Li.Na/c1-4-10-7(9)5(2)6(3)8;;/h8-9H,3-4H2,1-2H3;;/q;2*+1/p-2/b7-5+;;.
What are the key properties of lithium;sodium;(1E)-1-ethoxy-2-methylbuta-1,3-diene-1,3-diolate?
lithium;sodium;(1E)-1-ethoxy-2-methylbuta-1,3-diene-1,3-diolate has a molecular weight of 172.08 g/mol, XLogP of -6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;(1E)-1-ethoxy-2-methylbuta-1,3-diene-1,3-diolate is sourced from PubChem (CID 134940654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).