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

C4H5NaO2 — CID 23693132

IUPACsodium (E)-2-methyl-3-oxoprop-1-en-1-olate
SMILESC/C(C=O)=C\[O-].[Na+]
InChIInChI=1S/C4H6O2.Na/c1-4(2-5)3-6;/h2-3,5H,1H3;/q;+1/p-1/b4-2+;
InChIKeyNFIADFIYRQBJQN-VEELZWTKSA-M
MW108.07 g/mol
LogP-3.55
Rot. Bonds1

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

sodium (E)-2-methyl-3-oxoprop-1-en-1-olate (PubChem CID 23693132) has the molecular formula C4H5NaO2 and a molecular weight of 108.07 g/mol. Its IUPAC name is sodium (E)-2-methyl-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium (E)-2-methyl-3-oxoprop-1-en-1-olate
PubChem CID23693132
Molecular FormulaC4H5NaO2
Molecular Weight108.07 g/mol
Exact Mass108.02
IUPAC Namesodium (E)-2-methyl-3-oxoprop-1-en-1-olate
SMILESC/C(C=O)=C\[O-].[Na+]
InChIInChI=1S/C4H6O2.Na/c1-4(2-5)3-6;/h2-3,5H,1H3;/q;+1/p-1/b4-2+;
InChIKeyNFIADFIYRQBJQN-VEELZWTKSA-M
XLogP-3.55
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.07
LogP ≤ 5-3.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-oxoprop-1-en-1-olate?
The IUPAC name of sodium (E)-2-methyl-3-oxoprop-1-en-1-olate (CID 23693132) is sodium (E)-2-methyl-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium (E)-2-methyl-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium (E)-2-methyl-3-oxoprop-1-en-1-olate is C/C(C=O)=C\[O-].[Na+].
What is the InChIKey of sodium (E)-2-methyl-3-oxoprop-1-en-1-olate?
The InChIKey is NFIADFIYRQBJQN-VEELZWTKSA-M. The full InChI is InChI=1S/C4H6O2.Na/c1-4(2-5)3-6;/h2-3,5H,1H3;/q;+1/p-1/b4-2+;.
What are the key properties of sodium (E)-2-methyl-3-oxoprop-1-en-1-olate?
sodium (E)-2-methyl-3-oxoprop-1-en-1-olate has a molecular weight of 108.07 g/mol, XLogP of -3.55, 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-oxoprop-1-en-1-olate is sourced from PubChem (CID 23693132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).