sodium 2-methyl-3-oxobutanoate

C5H7NaO3 — CID 23705742

IUPACsodium 2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C5H8O3.Na/c1-3(4(2)6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1
InChIKeyAGCGGNCZCFZBNN-UHFFFAOYSA-M
MW138.10 g/mol
LogP-4.03
Rot. Bonds2

About sodium 2-methyl-3-oxobutanoate

sodium 2-methyl-3-oxobutanoate (PubChem CID 23705742) has the molecular formula C5H7NaO3 and a molecular weight of 138.10 g/mol. Its IUPAC name is sodium 2-methyl-3-oxobutanoate.

Molecular Properties

Compound Namesodium 2-methyl-3-oxobutanoate
PubChem CID23705742
Molecular FormulaC5H7NaO3
Molecular Weight138.10 g/mol
Exact Mass138.03
IUPAC Namesodium 2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C5H8O3.Na/c1-3(4(2)6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1
InChIKeyAGCGGNCZCFZBNN-UHFFFAOYSA-M
XLogP-4.03
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.10
LogP ≤ 5-4.03
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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Related Compounds

carbanylium;methane;2-methyl-3-oxobutanoate
CID 157226748
dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate)
CID 22382793
aluminum;2-methyl-3-oxobutanoate;bis(propan-1-olate)
CID 173021561
dilithium;2-methylpropanedioate
CID 87066943
disilver;2-methylpropanedioate
CID 121393244
sodium 3-amino-2-methyl-3-oxopropanoate
CID 141024014
3-hydroxy-2-methyl-3-oxopropanoate
CID 5461058
sodium;2-hydroxypropanoate;oxalic acid
CID 172762008
sodium;pentakis(2-hydroxypropanoate);thorium(4+)
CID 159864305
sodium 2-(hydroxyamino)propanoate
CID 23713376
nonasodium;nonaacetate
CID 173443222
barium(2+);bis(2-methylpropanoate)
CID 23219604

Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-3-oxobutanoate?
The IUPAC name of sodium 2-methyl-3-oxobutanoate (CID 23705742) is sodium 2-methyl-3-oxobutanoate.
What is the SMILES notation for sodium 2-methyl-3-oxobutanoate?
The canonical SMILES for sodium 2-methyl-3-oxobutanoate is CC(=O)C(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methyl-3-oxobutanoate?
The InChIKey is AGCGGNCZCFZBNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O3.Na/c1-3(4(2)6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 2-methyl-3-oxobutanoate?
sodium 2-methyl-3-oxobutanoate has a molecular weight of 138.10 g/mol, XLogP of -4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-3-oxobutanoate is sourced from PubChem (CID 23705742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).