disodium;but-2-enedioate;oxalic acid

C6H4Na2O8 — CID 162123312

IUPACdisodium;but-2-enedioate;oxalic acid
SMILESO=C(O)C(=O)O.O=C([O-])C=CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H4O4.C2H2O4.2Na/c5-3(6)1-2-4(7)8;3-1(4)2(5)6;;/h1-2H,(H,5,6)(H,7,8);(H,3,4)(H,5,6);;/q;;2*+1/p-2
InChIKeyZHRUPFUPIWLNIS-UHFFFAOYSA-L
MW250.07 g/mol
LogP-9.79
Rot. Bonds2

About disodium;but-2-enedioate;oxalic acid

disodium;but-2-enedioate;oxalic acid (PubChem CID 162123312) has the molecular formula C6H4Na2O8 and a molecular weight of 250.07 g/mol. Its IUPAC name is disodium;but-2-enedioate;oxalic acid.

Molecular Properties

Compound Namedisodium;but-2-enedioate;oxalic acid
PubChem CID162123312
Molecular FormulaC6H4Na2O8
Molecular Weight250.07 g/mol
Exact Mass249.97
IUPAC Namedisodium;but-2-enedioate;oxalic acid
SMILESO=C(O)C(=O)O.O=C([O-])C=CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H4O4.C2H2O4.2Na/c5-3(6)1-2-4(7)8;3-1(4)2(5)6;;/h1-2H,(H,5,6)(H,7,8);(H,3,4)(H,5,6);;/q;;2*+1/p-2
InChIKeyZHRUPFUPIWLNIS-UHFFFAOYSA-L
XLogP-9.79
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.07
LogP ≤ 5-9.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;(Z)-but-2-enedioate
CID 6364608
disodium;(2,3-13C2)but-2-enedioate
CID 118797082
disodium;(Z)-but-2-enedioate;dihydrate
CID 90473230
(E)-but-2-enedioate
CID 5460307
bis((Z)-but-2-enedioate);copper
CID 172736667
but-2-enedioate;manganese(2+)
CID 57354505
dicalcium bis((Z)-but-2-enedioate)
CID 160931000
beryllium (Z)-but-2-enedioate
CID 140577680
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
dizinc bis(but-2-enedioate)
CID 173264948
tris((Z)-but-2-enedioate);bis(cobalt(3+))
CID 158794595
tris((Z)-but-2-enedioate);neodymium
CID 139595444

Frequently Asked Questions

What is the IUPAC name of disodium;but-2-enedioate;oxalic acid?
The IUPAC name of disodium;but-2-enedioate;oxalic acid (CID 162123312) is disodium;but-2-enedioate;oxalic acid.
What is the SMILES notation for disodium;but-2-enedioate;oxalic acid?
The canonical SMILES for disodium;but-2-enedioate;oxalic acid is O=C(O)C(=O)O.O=C([O-])C=CC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;but-2-enedioate;oxalic acid?
The InChIKey is ZHRUPFUPIWLNIS-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H4O4.C2H2O4.2Na/c5-3(6)1-2-4(7)8;3-1(4)2(5)6;;/h1-2H,(H,5,6)(H,7,8);(H,3,4)(H,5,6);;/q;;2*+1/p-2.
What are the key properties of disodium;but-2-enedioate;oxalic acid?
disodium;but-2-enedioate;oxalic acid has a molecular weight of 250.07 g/mol, XLogP of -9.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;but-2-enedioate;oxalic acid is sourced from PubChem (CID 162123312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).