sodium 2-ethyl-3-oxobutanoic acid

C6H9NaO3 — CID 88718559

IUPACsodium 2-ethyl-3-oxobutanoic acid
SMILESC[CH-]C(C(C)=O)C(=O)O.[Na+]
InChIInChI=1S/C6H9O3.Na/c1-3-5(4(2)7)6(8)9;/h3,5H,1-2H3,(H,8,9);/q-1;+1
InChIKeyLGAOBSLRFKNDNA-UHFFFAOYSA-N
MW152.12 g/mol
LogP-2.50
Rot. Bonds3

About sodium 2-ethyl-3-oxobutanoic acid

sodium 2-ethyl-3-oxobutanoic acid (PubChem CID 88718559) has the molecular formula C6H9NaO3 and a molecular weight of 152.12 g/mol. Its IUPAC name is sodium 2-ethyl-3-oxobutanoic acid.

Molecular Properties

Compound Namesodium 2-ethyl-3-oxobutanoic acid
PubChem CID88718559
Molecular FormulaC6H9NaO3
Molecular Weight152.12 g/mol
Exact Mass152.04
IUPAC Namesodium 2-ethyl-3-oxobutanoic acid
SMILESC[CH-]C(C(C)=O)C(=O)O.[Na+]
InChIInChI=1S/C6H9O3.Na/c1-3-5(4(2)7)6(8)9;/h3,5H,1-2H3,(H,8,9);/q-1;+1
InChIKeyLGAOBSLRFKNDNA-UHFFFAOYSA-N
XLogP-2.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.12
LogP ≤ 5-2.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-4-oxopentanoic acid
CID 15560603
2-acetyl-3-oxobutanoic acid;hydrate
CID 162326533
2,3-diacetylbutanedioic acid;dihydrochloride
CID 88511729
(2S)-2-hydroxy-3-oxobutanoic acid
CID 45085131
3-acetylpentane-2,4-dione;propane;titanium(2+)
CID 87128903
sodium;acetic acid;azanide
CID 172855434
trisodium;acetic acid;hydride
CID 172996834
sodium;acetic acid;boranuide
CID 131724855
tricosasodium;acetic acid;hydride
CID 173423110
sodium;acetic acid;carbanide
CID 158665006
2-acetylpropanedioic acid;azanide;methane;platinum(2+)
CID 158389858
acetic acid
CID 158444727

Frequently Asked Questions

What is the IUPAC name of sodium 2-ethyl-3-oxobutanoic acid?
The IUPAC name of sodium 2-ethyl-3-oxobutanoic acid (CID 88718559) is sodium 2-ethyl-3-oxobutanoic acid.
What is the SMILES notation for sodium 2-ethyl-3-oxobutanoic acid?
The canonical SMILES for sodium 2-ethyl-3-oxobutanoic acid is C[CH-]C(C(C)=O)C(=O)O.[Na+].
What is the InChIKey of sodium 2-ethyl-3-oxobutanoic acid?
The InChIKey is LGAOBSLRFKNDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O3.Na/c1-3-5(4(2)7)6(8)9;/h3,5H,1-2H3,(H,8,9);/q-1;+1.
What are the key properties of sodium 2-ethyl-3-oxobutanoic acid?
sodium 2-ethyl-3-oxobutanoic acid has a molecular weight of 152.12 g/mol, XLogP of -2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethyl-3-oxobutanoic acid is sourced from PubChem (CID 88718559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).