sodium 3-methylbutan-2-olate

C5H11NaO — CID 23691797

IUPACsodium 3-methylbutan-2-olate
SMILESCC(C)C(C)[O-].[Na+]
InChIInChI=1S/C5H11O.Na/c1-4(2)5(3)6;/h4-5H,1-3H3;/q-1;+1
InChIKeyIJXIZPHVQAOCSM-UHFFFAOYSA-N
MW110.13 g/mol
LogP-2.60
Rot. Bonds1

About sodium 3-methylbutan-2-olate

sodium 3-methylbutan-2-olate (PubChem CID 23691797) has the molecular formula C5H11NaO and a molecular weight of 110.13 g/mol. Its IUPAC name is sodium 3-methylbutan-2-olate.

Molecular Properties

Compound Namesodium 3-methylbutan-2-olate
PubChem CID23691797
Molecular FormulaC5H11NaO
Molecular Weight110.13 g/mol
Exact Mass110.07
IUPAC Namesodium 3-methylbutan-2-olate
SMILESCC(C)C(C)[O-].[Na+]
InChIInChI=1S/C5H11O.Na/c1-4(2)5(3)6;/h4-5H,1-3H3;/q-1;+1
InChIKeyIJXIZPHVQAOCSM-UHFFFAOYSA-N
XLogP-2.60
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.13
LogP ≤ 5-2.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze sodium 3-methylbutan-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

Butane, 2-methoxy-3-methyl-
CID 547676
Sodium isobutoxide
CID 23673704
Sodium butan-2-olate
CID 23663649
Sodium isopentoxide
CID 23675635
1,2-Dimethylpropyl methyl ether
CID 59039402
2-Butanol, 3-methyl-, potassium salt (1:1)
CID 23689002
Sodium 3,3-dimethylbutan-2-olate
CID 23662124
Lithium 1,2-dimethylpropoxide
CID 23694751
3-Methylbutan-2-yl hypofluorite
CID 145852562
dilithium;(2R,3R)-3-methanidylbutan-2-olate
CID 23669572
3-Methylbutan-2-olate
CID 22496794
sodium (2S)-2-methylbutan-1-olate
CID 23674870

Frequently Asked Questions

What is the IUPAC name of sodium 3-methylbutan-2-olate?
The IUPAC name of sodium 3-methylbutan-2-olate (CID 23691797) is sodium 3-methylbutan-2-olate.
What is the SMILES notation for sodium 3-methylbutan-2-olate?
The canonical SMILES for sodium 3-methylbutan-2-olate is CC(C)C(C)[O-].[Na+].
What is the InChIKey of sodium 3-methylbutan-2-olate?
The InChIKey is IJXIZPHVQAOCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O.Na/c1-4(2)5(3)6;/h4-5H,1-3H3;/q-1;+1.
What are the key properties of sodium 3-methylbutan-2-olate?
sodium 3-methylbutan-2-olate has a molecular weight of 110.13 g/mol, XLogP of -2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methylbutan-2-olate is sourced from PubChem (CID 23691797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).