sodium (E)-2-methyl-3-oxobut-1-en-1-olate

C5H7NaO2 — CID 23679752

IUPACsodium (E)-2-methyl-3-oxobut-1-en-1-olate
SMILESCC(=O)/C(C)=C/[O-].[Na+]
InChIInChI=1S/C5H8O2.Na/c1-4(3-6)5(2)7;/h3,6H,1-2H3;/q;+1/p-1/b4-3+;
InChIKeyVZUJKSCAQOORQX-BJILWQEISA-M
MW122.10 g/mol
LogP-3.16
Rot. Bonds1

About sodium (E)-2-methyl-3-oxobut-1-en-1-olate

sodium (E)-2-methyl-3-oxobut-1-en-1-olate (PubChem CID 23679752) has the molecular formula C5H7NaO2 and a molecular weight of 122.10 g/mol. Its IUPAC name is sodium (E)-2-methyl-3-oxobut-1-en-1-olate.

Molecular Properties

Compound Namesodium (E)-2-methyl-3-oxobut-1-en-1-olate
PubChem CID23679752
Molecular FormulaC5H7NaO2
Molecular Weight122.10 g/mol
Exact Mass122.03
IUPAC Namesodium (E)-2-methyl-3-oxobut-1-en-1-olate
SMILESCC(=O)/C(C)=C/[O-].[Na+]
InChIInChI=1S/C5H8O2.Na/c1-4(3-6)5(2)7;/h3,6H,1-2H3;/q;+1/p-1/b4-3+;
InChIKeyVZUJKSCAQOORQX-BJILWQEISA-M
XLogP-3.16
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.10
LogP ≤ 5-3.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (E)-2-methyl-3-oxobut-1-en-1-olate?
The IUPAC name of sodium (E)-2-methyl-3-oxobut-1-en-1-olate (CID 23679752) is sodium (E)-2-methyl-3-oxobut-1-en-1-olate.
What is the SMILES notation for sodium (E)-2-methyl-3-oxobut-1-en-1-olate?
The canonical SMILES for sodium (E)-2-methyl-3-oxobut-1-en-1-olate is CC(=O)/C(C)=C/[O-].[Na+].
What is the InChIKey of sodium (E)-2-methyl-3-oxobut-1-en-1-olate?
The InChIKey is VZUJKSCAQOORQX-BJILWQEISA-M. The full InChI is InChI=1S/C5H8O2.Na/c1-4(3-6)5(2)7;/h3,6H,1-2H3;/q;+1/p-1/b4-3+;.
What are the key properties of sodium (E)-2-methyl-3-oxobut-1-en-1-olate?
sodium (E)-2-methyl-3-oxobut-1-en-1-olate has a molecular weight of 122.10 g/mol, XLogP of -3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2-methyl-3-oxobut-1-en-1-olate is sourced from PubChem (CID 23679752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).