potassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate

C8H8KNaO8 — CID 160908994

IUPACpotassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate
SMILESCCC(C(=O)O)C(C(=O)[O-])(C(=O)[O-])C(=O)O.[K+].[Na+]
InChIInChI=1S/C8H10O8.K.Na/c1-2-3(4(9)10)8(5(11)12,6(13)14)7(15)16;;/h3H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeySQNGXAKCBOHVNE-UHFFFAOYSA-L
MW294.23 g/mol
LogP-9.32
Rot. Bonds6

About potassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate

potassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate (PubChem CID 160908994) has the molecular formula C8H8KNaO8 and a molecular weight of 294.23 g/mol. Its IUPAC name is potassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate.

Molecular Properties

Compound Namepotassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate
PubChem CID160908994
Molecular FormulaC8H8KNaO8
Molecular Weight294.23 g/mol
Exact Mass293.98
IUPAC Namepotassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate
SMILESCCC(C(=O)O)C(C(=O)[O-])(C(=O)[O-])C(=O)O.[K+].[Na+]
InChIInChI=1S/C8H10O8.K.Na/c1-2-3(4(9)10)8(5(11)12,6(13)14)7(15)16;;/h3H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeySQNGXAKCBOHVNE-UHFFFAOYSA-L
XLogP-9.32
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 5-9.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
2-(trifluoromethyl)butanoic acid;hydrochloride
CID 175076034
2-cyano-3-ethyl-2-propylbutanedioic acid
CID 151105351
2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid
CID 20669294
potassium;sodium;2-ethylpropanedioic acid;hydride
CID 174967911
hexane-1,1,1,2,2,3,3,4-octacarboxylic acid
CID 175780179
3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium
CID 21290420
2-ethyl-3-hydroxy-3,4-dimethylpentanoic acid
CID 62487077
2-ethyl-3,3-dimethylpentanoic acid;2-ethyl-2,3,3-trimethylpentanoic acid
CID 158949436
3,3-dichloro-2-ethyl-5-hydroxypentanoic acid
CID 87745936
tricalcium bis(2-phosphonobutane-1,1,1-tricarboxylate)
CID 175714551
3-cyano-2-ethyl-3-hydroxybutanoic acid
CID 174847325

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate?
The IUPAC name of potassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate (CID 160908994) is potassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate.
What is the SMILES notation for potassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate?
The canonical SMILES for potassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate is CCC(C(=O)O)C(C(=O)[O-])(C(=O)[O-])C(=O)O.[K+].[Na+].
What is the InChIKey of potassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate?
The InChIKey is SQNGXAKCBOHVNE-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H10O8.K.Na/c1-2-3(4(9)10)8(5(11)12,6(13)14)7(15)16;;/h3H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of potassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate?
potassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate has a molecular weight of 294.23 g/mol, XLogP of -9.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate is sourced from PubChem (CID 160908994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).