dilithium;but-2-ynedioate

C4Li2O4 — CID 11457691

IUPACdilithium;but-2-ynedioate
SMILESO=C([O-])C#CC(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C4H2O4.2Li/c5-3(6)1-2-4(7)8;;/h(H,5,6)(H,7,8);;/q;2*+1/p-2
InChIKeyCASURTZYYSHWPM-UHFFFAOYSA-L
MW125.92 g/mol
LogP-9.50
Rot. Bonds

About dilithium;but-2-ynedioate

dilithium;but-2-ynedioate (PubChem CID 11457691) has the molecular formula C4Li2O4 and a molecular weight of 125.92 g/mol. Its IUPAC name is dilithium;but-2-ynedioate.

Molecular Properties

Compound Namedilithium;but-2-ynedioate
PubChem CID11457691
Molecular FormulaC4Li2O4
Molecular Weight125.92 g/mol
Exact Mass126.01
IUPAC Namedilithium;but-2-ynedioate
SMILESO=C([O-])C#CC(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C4H2O4.2Li/c5-3(6)1-2-4(7)8;;/h(H,5,6)(H,7,8);;/q;2*+1/p-2
InChIKeyCASURTZYYSHWPM-UHFFFAOYSA-L
XLogP-9.50
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.92
LogP ≤ 5-9.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoroprop-2-ynoate
CID 102373519
4,4-dimethylpent-2-ynoate
CID 53421919
dilithium;3-[2-(2-carboxylatoethynyl)phenyl]prop-2-ynoate
CID 163323004
4-ethoxy-4-oxobut-2-ynoate
CID 71360575
dilithium;niobium;carbonate
CID 174670751
dilithium;strontium;dicarbonate
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cesium;lithium;carbonate;hydrate
CID 174795511
lithium carbamate
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dilithium;sulfidoformate
CID 22336321
tetralithium;tetracarbonofluoridate
CID 158341218
dilithium;potassium;carbonate;fluoride
CID 173436543
dilithium;oxalate;titanium(4+)
CID 173348725

Frequently Asked Questions

What is the IUPAC name of dilithium;but-2-ynedioate?
The IUPAC name of dilithium;but-2-ynedioate (CID 11457691) is dilithium;but-2-ynedioate.
What is the SMILES notation for dilithium;but-2-ynedioate?
The canonical SMILES for dilithium;but-2-ynedioate is O=C([O-])C#CC(=O)[O-].[Li+].[Li+].
What is the InChIKey of dilithium;but-2-ynedioate?
The InChIKey is CASURTZYYSHWPM-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H2O4.2Li/c5-3(6)1-2-4(7)8;;/h(H,5,6)(H,7,8);;/q;2*+1/p-2.
What are the key properties of dilithium;but-2-ynedioate?
dilithium;but-2-ynedioate has a molecular weight of 125.92 g/mol, XLogP of -9.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;but-2-ynedioate is sourced from PubChem (CID 11457691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).