sodium (E)-1-ethoxybut-1-en-1-olate

C6H11NaO2 — CID 135050168

IUPACsodium (E)-1-ethoxybut-1-en-1-olate
SMILESCC/C=C(\[O-])OCC.[Na+]
InChIInChI=1S/C6H12O2.Na/c1-3-5-6(7)8-4-2;/h5,7H,3-4H2,1-2H3;/q;+1/p-1/b6-5+;
InChIKeyODFXZIMPJBCOON-IPZCTEOASA-M
MW138.14 g/mol
LogP-2.36
Rot. Bonds3

About sodium (E)-1-ethoxybut-1-en-1-olate

sodium (E)-1-ethoxybut-1-en-1-olate (PubChem CID 135050168) has the molecular formula C6H11NaO2 and a molecular weight of 138.14 g/mol. Its IUPAC name is sodium (E)-1-ethoxybut-1-en-1-olate.

Molecular Properties

Compound Namesodium (E)-1-ethoxybut-1-en-1-olate
PubChem CID135050168
Molecular FormulaC6H11NaO2
Molecular Weight138.14 g/mol
Exact Mass138.07
IUPAC Namesodium (E)-1-ethoxybut-1-en-1-olate
SMILESCC/C=C(\[O-])OCC.[Na+]
InChIInChI=1S/C6H12O2.Na/c1-3-5-6(7)8-4-2;/h5,7H,3-4H2,1-2H3;/q;+1/p-1/b6-5+;
InChIKeyODFXZIMPJBCOON-IPZCTEOASA-M
XLogP-2.36
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.14
LogP ≤ 5-2.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (E)-1-ethoxybut-1-en-1-olate?
The IUPAC name of sodium (E)-1-ethoxybut-1-en-1-olate (CID 135050168) is sodium (E)-1-ethoxybut-1-en-1-olate.
What is the SMILES notation for sodium (E)-1-ethoxybut-1-en-1-olate?
The canonical SMILES for sodium (E)-1-ethoxybut-1-en-1-olate is CC/C=C(\[O-])OCC.[Na+].
What is the InChIKey of sodium (E)-1-ethoxybut-1-en-1-olate?
The InChIKey is ODFXZIMPJBCOON-IPZCTEOASA-M. The full InChI is InChI=1S/C6H12O2.Na/c1-3-5-6(7)8-4-2;/h5,7H,3-4H2,1-2H3;/q;+1/p-1/b6-5+;.
What are the key properties of sodium (E)-1-ethoxybut-1-en-1-olate?
sodium (E)-1-ethoxybut-1-en-1-olate has a molecular weight of 138.14 g/mol, XLogP of -2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-1-ethoxybut-1-en-1-olate is sourced from PubChem (CID 135050168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).