potassium;sodium;3-carboxy-3-hydroxypentanedioate;(2E,4E)-hexa-2,4-dienoic acid

C12H14KNaO9 — CID 174930243

IUPACpotassium;sodium;3-carboxy-3-hydroxypentanedioate;(2E,4E)-hexa-2,4-dienoic acid
SMILESC/C=C/C=C/C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[K+].[Na+]
InChIInChI=1S/C6H8O7.C6H8O2.K.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-3-4-5-6(7)8;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2-5H,1H3,(H,7,8);;/q;;2*+1/p-2/b;3-2+,5-4+;;
InChIKeyJILYUSDZPKEPAR-VRUIMAEFSA-L
MW364.32 g/mol
LogP-8.71
Rot. Bonds7

About potassium;sodium;3-carboxy-3-hydroxypentanedioate;(2E,4E)-hexa-2,4-dienoic acid

potassium;sodium;3-carboxy-3-hydroxypentanedioate;(2E,4E)-hexa-2,4-dienoic acid (PubChem CID 174930243) has the molecular formula C12H14KNaO9 and a molecular weight of 364.32 g/mol. Its IUPAC name is potassium;sodium;3-carboxy-3-hydroxypentanedioate;(2E,4E)-hexa-2,4-dienoic acid.

Molecular Properties

Compound Namepotassium;sodium;3-carboxy-3-hydroxypentanedioate;(2E,4E)-hexa-2,4-dienoic acid
PubChem CID174930243
Molecular FormulaC12H14KNaO9
Molecular Weight364.32 g/mol
Exact Mass364.02
IUPAC Namepotassium;sodium;3-carboxy-3-hydroxypentanedioate;(2E,4E)-hexa-2,4-dienoic acid
SMILESC/C=C/C=C/C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[K+].[Na+]
InChIInChI=1S/C6H8O7.C6H8O2.K.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-3-4-5-6(7)8;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2-5H,1H3,(H,7,8);;/q;;2*+1/p-2/b;3-2+,5-4+;;
InChIKeyJILYUSDZPKEPAR-VRUIMAEFSA-L
XLogP-8.71
TPSA175.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 5-8.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate
CID 173437587
disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate
CID 173139315
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 173271021
dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid
CID 160911616
dipotassium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173074138
3-carboxy-3-hydroxypentanedioate;strontium-87(2+)
CID 172866726
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
trisodium;but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylate
CID 158341797
calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride
CID 172823091
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;3-carboxy-3-hydroxypentanedioate;(2E,4E)-hexa-2,4-dienoic acid?
The IUPAC name of potassium;sodium;3-carboxy-3-hydroxypentanedioate;(2E,4E)-hexa-2,4-dienoic acid (CID 174930243) is potassium;sodium;3-carboxy-3-hydroxypentanedioate;(2E,4E)-hexa-2,4-dienoic acid.
What is the SMILES notation for potassium;sodium;3-carboxy-3-hydroxypentanedioate;(2E,4E)-hexa-2,4-dienoic acid?
The canonical SMILES for potassium;sodium;3-carboxy-3-hydroxypentanedioate;(2E,4E)-hexa-2,4-dienoic acid is C/C=C/C=C/C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[K+].[Na+].
What is the InChIKey of potassium;sodium;3-carboxy-3-hydroxypentanedioate;(2E,4E)-hexa-2,4-dienoic acid?
The InChIKey is JILYUSDZPKEPAR-VRUIMAEFSA-L. The full InChI is InChI=1S/C6H8O7.C6H8O2.K.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-3-4-5-6(7)8;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2-5H,1H3,(H,7,8);;/q;;2*+1/p-2/b;3-2+,5-4+;;.
What are the key properties of potassium;sodium;3-carboxy-3-hydroxypentanedioate;(2E,4E)-hexa-2,4-dienoic acid?
potassium;sodium;3-carboxy-3-hydroxypentanedioate;(2E,4E)-hexa-2,4-dienoic acid has a molecular weight of 364.32 g/mol, XLogP of -8.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;3-carboxy-3-hydroxypentanedioate;(2E,4E)-hexa-2,4-dienoic acid is sourced from PubChem (CID 174930243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).