lithium but-3-yn-2-olate

C4H5LiO — CID 164665740

IUPAClithium but-3-yn-2-olate
SMILESC#CC(C)[O-].[Li+]
InChIInChI=1S/C4H5O.Li/c1-3-4(2)5;/h1,4H,2H3;/q-1;+1
InChIKeyMHQXPUVFKIBGAD-UHFFFAOYSA-N
MW76.02 g/mol
LogP-3.63
Rot. Bonds

About lithium but-3-yn-2-olate

lithium but-3-yn-2-olate (PubChem CID 164665740) has the molecular formula C4H5LiO and a molecular weight of 76.02 g/mol. Its IUPAC name is lithium but-3-yn-2-olate.

Molecular Properties

Compound Namelithium but-3-yn-2-olate
PubChem CID164665740
Molecular FormulaC4H5LiO
Molecular Weight76.02 g/mol
Exact Mass76.05
IUPAC Namelithium but-3-yn-2-olate
SMILESC#CC(C)[O-].[Li+]
InChIInChI=1S/C4H5O.Li/c1-3-4(2)5;/h1,4H,2H3;/q-1;+1
InChIKeyMHQXPUVFKIBGAD-UHFFFAOYSA-N
XLogP-3.63
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50076.02
LogP ≤ 5-3.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze lithium but-3-yn-2-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium;niobium(5+);hexakis(propan-2-olate)
CID 131675684
4,5-dimethyl-3-propan-2-ylhex-1-yne
CID 91321412
3-fluorobut-1-yne;fluoromethane
CID 91026864
2-methylbut-3-yne-1-sulfonate
CID 19042311
erbium(3+);tris(propan-2-olate)
CID 2734042
pentakis(propan-2-olate);tungsten
CID 173344200
bis(propan-2-olate);samarium
CID 162338231
hafnium(4+);bis(propan-2-olate)
CID 22242333
hafnium;bis(propan-2-olate)
CID 157404523
manganese(3+);tris(propan-2-olate)
CID 91971223
molybdenum;hexakis(propan-2-olate)
CID 138991740
4-methyl-3-propan-2-ylhex-1-yne
CID 153404672

Frequently Asked Questions

What is the IUPAC name of lithium but-3-yn-2-olate?
The IUPAC name of lithium but-3-yn-2-olate (CID 164665740) is lithium but-3-yn-2-olate.
What is the SMILES notation for lithium but-3-yn-2-olate?
The canonical SMILES for lithium but-3-yn-2-olate is C#CC(C)[O-].[Li+].
What is the InChIKey of lithium but-3-yn-2-olate?
The InChIKey is MHQXPUVFKIBGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5O.Li/c1-3-4(2)5;/h1,4H,2H3;/q-1;+1.
What are the key properties of lithium but-3-yn-2-olate?
lithium but-3-yn-2-olate has a molecular weight of 76.02 g/mol, XLogP of -3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium but-3-yn-2-olate is sourced from PubChem (CID 164665740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).