lithium 3-oxobutanoate

C4H5LiO3 — CID 2724246

IUPAClithium 3-oxobutanoate
SMILESCC(=O)CC(=O)[O-].[Li+]
InChIInChI=1S/C4H6O3.Li/c1-3(5)2-4(6)7;/h2H2,1H3,(H,6,7);/q;+1/p-1
InChIKeyUTLRZTUJSMCBHB-UHFFFAOYSA-M
MW108.02 g/mol
LogP-4.28
Rot. Bonds2

About lithium 3-oxobutanoate

lithium 3-oxobutanoate (PubChem CID 2724246) has the molecular formula C4H5LiO3 and a molecular weight of 108.02 g/mol. Its IUPAC name is lithium 3-oxobutanoate.

Molecular Properties

Compound Namelithium 3-oxobutanoate
PubChem CID2724246
Molecular FormulaC4H5LiO3
Molecular Weight108.02 g/mol
Exact Mass108.04
IUPAC Namelithium 3-oxobutanoate
SMILESCC(=O)CC(=O)[O-].[Li+]
InChIInChI=1S/C4H6O3.Li/c1-3(5)2-4(6)7;/h2H2,1H3,(H,6,7);/q;+1/p-1
InChIKeyUTLRZTUJSMCBHB-UHFFFAOYSA-M
XLogP-4.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.02
LogP ≤ 5-4.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 3-oxobutanoate?
The IUPAC name of lithium 3-oxobutanoate (CID 2724246) is lithium 3-oxobutanoate.
What is the SMILES notation for lithium 3-oxobutanoate?
The canonical SMILES for lithium 3-oxobutanoate is CC(=O)CC(=O)[O-].[Li+].
What is the InChIKey of lithium 3-oxobutanoate?
The InChIKey is UTLRZTUJSMCBHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O3.Li/c1-3(5)2-4(6)7;/h2H2,1H3,(H,6,7);/q;+1/p-1.
What are the key properties of lithium 3-oxobutanoate?
lithium 3-oxobutanoate has a molecular weight of 108.02 g/mol, XLogP of -4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-oxobutanoate is sourced from PubChem (CID 2724246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).