potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate

C12H12KNaO4 — CID 139411731

IUPACpotassium;sodium;2-phenyl-2-propan-2-ylpropanedioate
SMILESCC(C)C(C(=O)[O-])(C(=O)[O-])c1ccccc1.[K+].[Na+]
InChIInChI=1S/C12H14O4.K.Na/c1-8(2)12(10(13)14,11(15)16)9-6-4-3-5-7-9;;/h3-8H,1-2H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyLQINTYFVGGTSHV-UHFFFAOYSA-L
MW282.31 g/mol
LogP-6.91
Rot. Bonds4

About potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate

potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate (PubChem CID 139411731) has the molecular formula C12H12KNaO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namepotassium;sodium;2-phenyl-2-propan-2-ylpropanedioate
PubChem CID139411731
Molecular FormulaC12H12KNaO4
Molecular Weight282.31 g/mol
Exact Mass282.03
IUPAC Namepotassium;sodium;2-phenyl-2-propan-2-ylpropanedioate
SMILESCC(C)C(C(=O)[O-])(C(=O)[O-])c1ccccc1.[K+].[Na+]
InChIInChI=1S/C12H14O4.K.Na/c1-8(2)12(10(13)14,11(15)16)9-6-4-3-5-7-9;;/h3-8H,1-2H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyLQINTYFVGGTSHV-UHFFFAOYSA-L
XLogP-6.91
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 5-6.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid
CID 174968652
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
sodium 2-methyl-2-phenylpropanoate
CID 141248267
magnesium bis(2-methyl-2-phenylpropanoate)
CID 141248278
(2S)-2-hydroxy-2-phenylpropanoate
CID 6932633
2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid
CID 166691288
calcium 2,2-diphenylpropanedioate
CID 153423965
dipotassium;2-butyl-2-phenylpropanedioate
CID 139411291
propanoate;trimethyl(trityl)phosphanium
CID 18355979
dibutyl 2-phenyl-2-propan-2-ylpropanedioate
CID 118088461
2-hydroxy-2,2-diphenylacetate;hydrochloride
CID 21418239
2-(1-fluoroethyl)-1,2,3-triphenylpropane-1,3-dione
CID 175526561

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate?
The IUPAC name of potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate (CID 139411731) is potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate.
What is the SMILES notation for potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate?
The canonical SMILES for potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate is CC(C)C(C(=O)[O-])(C(=O)[O-])c1ccccc1.[K+].[Na+].
What is the InChIKey of potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate?
The InChIKey is LQINTYFVGGTSHV-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H14O4.K.Na/c1-8(2)12(10(13)14,11(15)16)9-6-4-3-5-7-9;;/h3-8H,1-2H3,(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate?
potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate has a molecular weight of 282.31 g/mol, XLogP of -6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate is sourced from PubChem (CID 139411731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).