potassium 3,5-dihydroxy-5-oxo-3-phosphonoperoxycarbonylpentanoate

C6H8KO11P — CID 139923727

IUPACpotassium 3,5-dihydroxy-5-oxo-3-phosphonoperoxycarbonylpentanoate
SMILESO=C([O-])CC(O)(CC(=O)O)C(=O)OOP(=O)(O)O.[K+]
InChIInChI=1S/C6H9O11P.K/c7-3(8)1-6(12,2-4(9)10)5(11)16-17-18(13,14)15;/h12H,1-2H2,(H,7,8)(H,9,10)(H2,13,14,15);/q;+1/p-1
InChIKeyKTFGJKBSRTZSSD-UHFFFAOYSA-M
MW326.19 g/mol
LogP-6.10
Rot. Bonds7

About potassium 3,5-dihydroxy-5-oxo-3-phosphonoperoxycarbonylpentanoate

potassium 3,5-dihydroxy-5-oxo-3-phosphonoperoxycarbonylpentanoate (PubChem CID 139923727) has the molecular formula C6H8KO11P and a molecular weight of 326.19 g/mol. Its IUPAC name is potassium 3,5-dihydroxy-5-oxo-3-phosphonoperoxycarbonylpentanoate.

Molecular Properties

Compound Namepotassium 3,5-dihydroxy-5-oxo-3-phosphonoperoxycarbonylpentanoate
PubChem CID139923727
Molecular FormulaC6H8KO11P
Molecular Weight326.19 g/mol
Exact Mass325.94
IUPAC Namepotassium 3,5-dihydroxy-5-oxo-3-phosphonoperoxycarbonylpentanoate
SMILESO=C([O-])CC(O)(CC(=O)O)C(=O)OOP(=O)(O)O.[K+]
InChIInChI=1S/C6H9O11P.K/c7-3(8)1-6(12,2-4(9)10)5(11)16-17-18(13,14)15;/h12H,1-2H2,(H,7,8)(H,9,10)(H2,13,14,15);/q;+1/p-1
InChIKeyKTFGJKBSRTZSSD-UHFFFAOYSA-M
XLogP-6.10
TPSA190.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 5-6.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-3-phosphonooxycarbonylpentanedioic acid
CID 174874733
diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158907064
trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate
CID 140592938
potassium;carbonic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 158416399
tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))
CID 173170506
dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate
CID 174594443
diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate
CID 176896152
potassium;sodium;azane;2-(carboxymethyl)-2-hydroxybutanedioate
CID 174712440
magnesium 2-(carboxymethyl)-2-hydroxybutanedioate
CID 91886505
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate
CID 173284273

Frequently Asked Questions

What is the IUPAC name of potassium 3,5-dihydroxy-5-oxo-3-phosphonoperoxycarbonylpentanoate?
The IUPAC name of potassium 3,5-dihydroxy-5-oxo-3-phosphonoperoxycarbonylpentanoate (CID 139923727) is potassium 3,5-dihydroxy-5-oxo-3-phosphonoperoxycarbonylpentanoate.
What is the SMILES notation for potassium 3,5-dihydroxy-5-oxo-3-phosphonoperoxycarbonylpentanoate?
The canonical SMILES for potassium 3,5-dihydroxy-5-oxo-3-phosphonoperoxycarbonylpentanoate is O=C([O-])CC(O)(CC(=O)O)C(=O)OOP(=O)(O)O.[K+].
What is the InChIKey of potassium 3,5-dihydroxy-5-oxo-3-phosphonoperoxycarbonylpentanoate?
The InChIKey is KTFGJKBSRTZSSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9O11P.K/c7-3(8)1-6(12,2-4(9)10)5(11)16-17-18(13,14)15;/h12H,1-2H2,(H,7,8)(H,9,10)(H2,13,14,15);/q;+1/p-1.
What are the key properties of potassium 3,5-dihydroxy-5-oxo-3-phosphonoperoxycarbonylpentanoate?
potassium 3,5-dihydroxy-5-oxo-3-phosphonoperoxycarbonylpentanoate has a molecular weight of 326.19 g/mol, XLogP of -6.10, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3,5-dihydroxy-5-oxo-3-phosphonoperoxycarbonylpentanoate is sourced from PubChem (CID 139923727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).