dipotassium;(Z)-5-oxido-3-oxooct-4-enoate

C8H10K2O4 — CID 102152925

IUPACdipotassium;(Z)-5-oxido-3-oxooct-4-enoate
SMILESCCC/C([O-])=C/C(=O)CC(=O)[O-].[K+].[K+]
InChIInChI=1S/C8H12O4.2K/c1-2-3-6(9)4-7(10)5-8(11)12;;/h4,9H,2-3,5H2,1H3,(H,11,12);;/q;2*+1/p-2/b6-4-;;
InChIKeyBWERFHCMHSWPJZ-XFUGJFOESA-L
MW248.36 g/mol
LogP-7.25
Rot. Bonds5

About dipotassium;(Z)-5-oxido-3-oxooct-4-enoate

dipotassium;(Z)-5-oxido-3-oxooct-4-enoate (PubChem CID 102152925) has the molecular formula C8H10K2O4 and a molecular weight of 248.36 g/mol. Its IUPAC name is dipotassium;(Z)-5-oxido-3-oxooct-4-enoate.

Molecular Properties

Compound Namedipotassium;(Z)-5-oxido-3-oxooct-4-enoate
PubChem CID102152925
Molecular FormulaC8H10K2O4
Molecular Weight248.36 g/mol
Exact Mass247.99
IUPAC Namedipotassium;(Z)-5-oxido-3-oxooct-4-enoate
SMILESCCC/C([O-])=C/C(=O)CC(=O)[O-].[K+].[K+]
InChIInChI=1S/C8H12O4.2K/c1-2-3-6(9)4-7(10)5-8(11)12;;/h4,9H,2-3,5H2,1H3,(H,11,12);;/q;2*+1/p-2/b6-4-;;
InChIKeyBWERFHCMHSWPJZ-XFUGJFOESA-L
XLogP-7.25
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 5-7.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetrapotassium;butanoate
CID 140982885
potassium butanoate
CID 23677461
bis(3-oxohexanoate);bis(zirconium(4+))
CID 158362077
tris(3-oxohexanoate);ruthenium(3+)
CID 159943529
strontium butanoate
CID 19035288
magnesium;butane;propanedioate
CID 18427664
butanoate;bis(rhodium(3+))
CID 173415846
butanoate;ytterbium(2+)
CID 88777454
silver butanoate
CID 14944495
butanoate;tin(4+)
CID 159447903
magnesium butanoate
CID 6453218
butanoate;silicon(4+);titanium(4+)
CID 158800899

Frequently Asked Questions

What is the IUPAC name of dipotassium;(Z)-5-oxido-3-oxooct-4-enoate?
The IUPAC name of dipotassium;(Z)-5-oxido-3-oxooct-4-enoate (CID 102152925) is dipotassium;(Z)-5-oxido-3-oxooct-4-enoate.
What is the SMILES notation for dipotassium;(Z)-5-oxido-3-oxooct-4-enoate?
The canonical SMILES for dipotassium;(Z)-5-oxido-3-oxooct-4-enoate is CCC/C([O-])=C/C(=O)CC(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;(Z)-5-oxido-3-oxooct-4-enoate?
The InChIKey is BWERFHCMHSWPJZ-XFUGJFOESA-L. The full InChI is InChI=1S/C8H12O4.2K/c1-2-3-6(9)4-7(10)5-8(11)12;;/h4,9H,2-3,5H2,1H3,(H,11,12);;/q;2*+1/p-2/b6-4-;;.
What are the key properties of dipotassium;(Z)-5-oxido-3-oxooct-4-enoate?
dipotassium;(Z)-5-oxido-3-oxooct-4-enoate has a molecular weight of 248.36 g/mol, XLogP of -7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;(Z)-5-oxido-3-oxooct-4-enoate is sourced from PubChem (CID 102152925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).