sodium ethyl 3-oxobutanoate

C6H9NaO3 — CID 11019050

IUPACsodium ethyl 3-oxobutanoate
SMILESCCOC(=O)[CH-]C(C)=O.[Na+]
InChIInChI=1S/C6H9O3.Na/c1-3-9-6(8)4-5(2)7;/h4H,3H2,1-2H3;/q-1;+1
InChIKeyZMGRMOMYXWGAAE-UHFFFAOYSA-N
MW152.12 g/mol
LogP-2.65
Rot. Bonds3

About sodium ethyl 3-oxobutanoate

sodium ethyl 3-oxobutanoate (PubChem CID 11019050) has the molecular formula C6H9NaO3 and a molecular weight of 152.12 g/mol. Its IUPAC name is sodium ethyl 3-oxobutanoate.

Molecular Properties

Compound Namesodium ethyl 3-oxobutanoate
PubChem CID11019050
Molecular FormulaC6H9NaO3
Molecular Weight152.12 g/mol
Exact Mass152.04
IUPAC Namesodium ethyl 3-oxobutanoate
SMILESCCOC(=O)[CH-]C(C)=O.[Na+]
InChIInChI=1S/C6H9O3.Na/c1-3-9-6(8)4-5(2)7;/h4H,3H2,1-2H3;/q-1;+1
InChIKeyZMGRMOMYXWGAAE-UHFFFAOYSA-N
XLogP-2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.12
LogP ≤ 5-2.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of sodium ethyl 3-oxobutanoate?
The IUPAC name of sodium ethyl 3-oxobutanoate (CID 11019050) is sodium ethyl 3-oxobutanoate.
What is the SMILES notation for sodium ethyl 3-oxobutanoate?
The canonical SMILES for sodium ethyl 3-oxobutanoate is CCOC(=O)[CH-]C(C)=O.[Na+].
What is the InChIKey of sodium ethyl 3-oxobutanoate?
The InChIKey is ZMGRMOMYXWGAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O3.Na/c1-3-9-6(8)4-5(2)7;/h4H,3H2,1-2H3;/q-1;+1.
What are the key properties of sodium ethyl 3-oxobutanoate?
sodium ethyl 3-oxobutanoate has a molecular weight of 152.12 g/mol, XLogP of -2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium ethyl 3-oxobutanoate is sourced from PubChem (CID 11019050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).