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

C5H7KO2 — CID 101259696

IUPACpotassium (E)-2-methyl-3-oxobut-1-en-1-olate
SMILESCC(=O)/C(C)=C/[O-].[K+]
InChIInChI=1S/C5H8O2.K/c1-4(3-6)5(2)7;/h3,6H,1-2H3;/q;+1/p-1/b4-3+;
InChIKeyTVNVDOPEJZOANL-BJILWQEISA-M
MW138.21 g/mol
LogP-3.16
Rot. Bonds1

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

potassium (E)-2-methyl-3-oxobut-1-en-1-olate (PubChem CID 101259696) has the molecular formula C5H7KO2 and a molecular weight of 138.21 g/mol. Its IUPAC name is potassium (E)-2-methyl-3-oxobut-1-en-1-olate.

Molecular Properties

Compound Namepotassium (E)-2-methyl-3-oxobut-1-en-1-olate
PubChem CID101259696
Molecular FormulaC5H7KO2
Molecular Weight138.21 g/mol
Exact Mass138.01
IUPAC Namepotassium (E)-2-methyl-3-oxobut-1-en-1-olate
SMILESCC(=O)/C(C)=C/[O-].[K+]
InChIInChI=1S/C5H8O2.K/c1-4(3-6)5(2)7;/h3,6H,1-2H3;/q;+1/p-1/b4-3+;
InChIKeyTVNVDOPEJZOANL-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 ≤ 500138.21
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 potassium (E)-2-methyl-3-oxobut-1-en-1-olate?
The IUPAC name of potassium (E)-2-methyl-3-oxobut-1-en-1-olate (CID 101259696) is potassium (E)-2-methyl-3-oxobut-1-en-1-olate.
What is the SMILES notation for potassium (E)-2-methyl-3-oxobut-1-en-1-olate?
The canonical SMILES for potassium (E)-2-methyl-3-oxobut-1-en-1-olate is CC(=O)/C(C)=C/[O-].[K+].
What is the InChIKey of potassium (E)-2-methyl-3-oxobut-1-en-1-olate?
The InChIKey is TVNVDOPEJZOANL-BJILWQEISA-M. The full InChI is InChI=1S/C5H8O2.K/c1-4(3-6)5(2)7;/h3,6H,1-2H3;/q;+1/p-1/b4-3+;.
What are the key properties of potassium (E)-2-methyl-3-oxobut-1-en-1-olate?
potassium (E)-2-methyl-3-oxobut-1-en-1-olate has a molecular weight of 138.21 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 potassium (E)-2-methyl-3-oxobut-1-en-1-olate is sourced from PubChem (CID 101259696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).