sodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate

C6H7NaO5 — CID 142301985

IUPACsodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate
SMILESCC(C)(C(=O)[O-])C(=O)C(=O)O.[Na+]
InChIInChI=1S/C6H8O5.Na/c1-6(2,5(10)11)3(7)4(8)9;/h1-2H3,(H,8,9)(H,10,11);/q;+1/p-1
InChIKeyXSBJSVLHNFYNPX-UHFFFAOYSA-M
MW182.11 g/mol
LogP-4.58
Rot. Bonds3

About sodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate

sodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate (PubChem CID 142301985) has the molecular formula C6H7NaO5 and a molecular weight of 182.11 g/mol. Its IUPAC name is sodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate.

Molecular Properties

Compound Namesodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate
PubChem CID142301985
Molecular FormulaC6H7NaO5
Molecular Weight182.11 g/mol
Exact Mass182.02
IUPAC Namesodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate
SMILESCC(C)(C(=O)[O-])C(=O)C(=O)O.[Na+]
InChIInChI=1S/C6H8O5.Na/c1-6(2,5(10)11)3(7)4(8)9;/h1-2H3,(H,8,9)(H,10,11);/q;+1/p-1
InChIKeyXSBJSVLHNFYNPX-UHFFFAOYSA-M
XLogP-4.58
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.11
LogP ≤ 5-4.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

copper 2,2-dimethylpropanedioate
CID 88802618
dialuminum;tris(2,2-dimethylpropanedioate)
CID 160958498
dipotassium;2,2-dimethylpropanedioate
CID 87067111
tris(2,2-dimethyl-3-oxobutanoate);gold(3+)
CID 23206789
iodanium 2,2-dimethylpropanoate
CID 172810367
2,2-dimethylpropanoate;palladium
CID 146681285
potassium 2,2-dimethylpropanoate
CID 23662159
barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173
3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium
CID 21290420
tris(2,2-dimethylpropanoate);methyltin(3+)
CID 160806145
sodium;lanthanum(3+);dicarbonate
CID 14550042
(2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate
CID 132502832

Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate?
The IUPAC name of sodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate (CID 142301985) is sodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate.
What is the SMILES notation for sodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate?
The canonical SMILES for sodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate is CC(C)(C(=O)[O-])C(=O)C(=O)O.[Na+].
What is the InChIKey of sodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate?
The InChIKey is XSBJSVLHNFYNPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O5.Na/c1-6(2,5(10)11)3(7)4(8)9;/h1-2H3,(H,8,9)(H,10,11);/q;+1/p-1.
What are the key properties of sodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate?
sodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate has a molecular weight of 182.11 g/mol, XLogP of -4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate is sourced from PubChem (CID 142301985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).