sodium 3-oxobutanal

C4H5NaO2 — CID 23673629

IUPACsodium 3-oxobutanal
SMILESCC(=O)[CH-]C=O.[Na+]
InChIInChI=1S/C4H5O2.Na/c1-4(6)2-3-5;/h2-3H,1H3;/q-1;+1
InChIKeyYNNCRUAQWRXPLA-UHFFFAOYSA-N
MW108.07 g/mol
LogP-3.02
Rot. Bonds2

About sodium 3-oxobutanal

sodium 3-oxobutanal (PubChem CID 23673629) has the molecular formula C4H5NaO2 and a molecular weight of 108.07 g/mol. Its IUPAC name is sodium 3-oxobutanal.

Molecular Properties

Compound Namesodium 3-oxobutanal
PubChem CID23673629
Molecular FormulaC4H5NaO2
Molecular Weight108.07 g/mol
Exact Mass108.02
IUPAC Namesodium 3-oxobutanal
SMILESCC(=O)[CH-]C=O.[Na+]
InChIInChI=1S/C4H5O2.Na/c1-4(6)2-3-5;/h2-3H,1H3;/q-1;+1
InChIKeyYNNCRUAQWRXPLA-UHFFFAOYSA-N
XLogP-3.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.07
LogP ≤ 5-3.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-oxobutanal?
The IUPAC name of sodium 3-oxobutanal (CID 23673629) is sodium 3-oxobutanal.
What is the SMILES notation for sodium 3-oxobutanal?
The canonical SMILES for sodium 3-oxobutanal is CC(=O)[CH-]C=O.[Na+].
What is the InChIKey of sodium 3-oxobutanal?
The InChIKey is YNNCRUAQWRXPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5O2.Na/c1-4(6)2-3-5;/h2-3H,1H3;/q-1;+1.
What are the key properties of sodium 3-oxobutanal?
sodium 3-oxobutanal has a molecular weight of 108.07 g/mol, XLogP of -3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-oxobutanal is sourced from PubChem (CID 23673629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).