disodium bis(4-hydroxy-3,4-dioxobutanoate)

C8H6Na2O10 — CID 133064842

IUPACdisodium bis(4-hydroxy-3,4-dioxobutanoate)
SMILESO=C([O-])CC(=O)C(=O)O.O=C([O-])CC(=O)C(=O)O.[Na+].[Na+]
InChIInChI=1S/2C4H4O5.2Na/c2*5-2(4(8)9)1-3(6)7;;/h2*1H2,(H,6,7)(H,8,9);;/q;;2*+1/p-2
InChIKeyJQGQKVVDYLRJPL-UHFFFAOYSA-L
MW308.11 g/mol
LogP-10.43
Rot. Bonds6

About disodium bis(4-hydroxy-3,4-dioxobutanoate)

disodium bis(4-hydroxy-3,4-dioxobutanoate) (PubChem CID 133064842) has the molecular formula C8H6Na2O10 and a molecular weight of 308.11 g/mol. Its IUPAC name is disodium bis(4-hydroxy-3,4-dioxobutanoate).

Molecular Properties

Compound Namedisodium bis(4-hydroxy-3,4-dioxobutanoate)
PubChem CID133064842
Molecular FormulaC8H6Na2O10
Molecular Weight308.11 g/mol
Exact Mass307.98
IUPAC Namedisodium bis(4-hydroxy-3,4-dioxobutanoate)
SMILESO=C([O-])CC(=O)C(=O)O.O=C([O-])CC(=O)C(=O)O.[Na+].[Na+]
InChIInChI=1S/2C4H4O5.2Na/c2*5-2(4(8)9)1-3(6)7;;/h2*1H2,(H,6,7)(H,8,9);;/q;;2*+1/p-2
InChIKeyJQGQKVVDYLRJPL-UHFFFAOYSA-L
XLogP-10.43
TPSA189.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.11
LogP ≤ 5-10.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

CID 158744301
CID 158744301
bis(neodymium(3+));tris(propanedioate)
CID 159312291
bis(praseodymium(3+));tris(propanedioate)
CID 159601608
hydron;propanedioate
CID 23511544
iron(2+);propanedioate
CID 14944028
azane;2-oxobutanedioic acid
CID 173216121
copper;propanedioate;hydrate
CID 155143676
azanium;iron(3+);bis(propanedioate)
CID 160868163
lithium;sodium;propanedioate;propanoic acid
CID 175224860
magnesium;3-hydroxy-3-oxopropanoate;hydroxide
CID 72539803
2,4-dioxopentanoic acid;palladium
CID 87130936
2,4-dioxopentanoic acid;gadolinium
CID 87456221

Frequently Asked Questions

What is the IUPAC name of disodium bis(4-hydroxy-3,4-dioxobutanoate)?
The IUPAC name of disodium bis(4-hydroxy-3,4-dioxobutanoate) (CID 133064842) is disodium bis(4-hydroxy-3,4-dioxobutanoate).
What is the SMILES notation for disodium bis(4-hydroxy-3,4-dioxobutanoate)?
The canonical SMILES for disodium bis(4-hydroxy-3,4-dioxobutanoate) is O=C([O-])CC(=O)C(=O)O.O=C([O-])CC(=O)C(=O)O.[Na+].[Na+].
What is the InChIKey of disodium bis(4-hydroxy-3,4-dioxobutanoate)?
The InChIKey is JQGQKVVDYLRJPL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H4O5.2Na/c2*5-2(4(8)9)1-3(6)7;;/h2*1H2,(H,6,7)(H,8,9);;/q;;2*+1/p-2.
What are the key properties of disodium bis(4-hydroxy-3,4-dioxobutanoate)?
disodium bis(4-hydroxy-3,4-dioxobutanoate) has a molecular weight of 308.11 g/mol, XLogP of -10.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(4-hydroxy-3,4-dioxobutanoate) is sourced from PubChem (CID 133064842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).