disodium;(2,3-13C2)but-2-enedioate

C4H2Na2O4 — CID 118797082

IUPACdisodium;(2,3-13C2)but-2-enedioate
SMILESO=C([O-])[13CH]=[13CH]C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/i1+1,2+1;;
InChIKeyMSJMDZAOKORVFC-BQTCFENJSA-L
MW162.02 g/mol
LogP-8.95
Rot. Bonds2

About disodium;(2,3-13C2)but-2-enedioate

disodium;(2,3-13C2)but-2-enedioate (PubChem CID 118797082) has the molecular formula C4H2Na2O4 and a molecular weight of 162.02 g/mol. Its IUPAC name is disodium;(2,3-13C2)but-2-enedioate.

Molecular Properties

Compound Namedisodium;(2,3-13C2)but-2-enedioate
PubChem CID118797082
Molecular FormulaC4H2Na2O4
Molecular Weight162.02 g/mol
Exact Mass161.98
IUPAC Namedisodium;(2,3-13C2)but-2-enedioate
SMILESO=C([O-])[13CH]=[13CH]C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/i1+1,2+1;;
InChIKeyMSJMDZAOKORVFC-BQTCFENJSA-L
XLogP-8.95
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.02
LogP ≤ 5-8.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disodium;(Z)-but-2-enedioate
CID 6364608
disodium;(Z)-but-2-enedioate;dihydrate
CID 90473230
(E)-but-2-enedioate
CID 5460307
dicalcium bis((Z)-but-2-enedioate)
CID 160931000
but-2-enedioate;manganese(2+)
CID 57354505
beryllium (Z)-but-2-enedioate
CID 140577680
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
bis((Z)-but-2-enedioate);copper
CID 172736667
tris((Z)-but-2-enedioate);bis(cobalt(3+))
CID 158794595
dizinc bis(but-2-enedioate)
CID 173264948
tris((Z)-but-2-enedioate);neodymium
CID 139595444
disodium;but-2-enedioate;oxalic acid
CID 162123312

Frequently Asked Questions

What is the IUPAC name of disodium;(2,3-13C2)but-2-enedioate?
The IUPAC name of disodium;(2,3-13C2)but-2-enedioate (CID 118797082) is disodium;(2,3-13C2)but-2-enedioate.
What is the SMILES notation for disodium;(2,3-13C2)but-2-enedioate?
The canonical SMILES for disodium;(2,3-13C2)but-2-enedioate is O=C([O-])[13CH]=[13CH]C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2,3-13C2)but-2-enedioate?
The InChIKey is MSJMDZAOKORVFC-BQTCFENJSA-L. The full InChI is InChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/i1+1,2+1;;.
What are the key properties of disodium;(2,3-13C2)but-2-enedioate?
disodium;(2,3-13C2)but-2-enedioate has a molecular weight of 162.02 g/mol, XLogP of -8.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2,3-13C2)but-2-enedioate is sourced from PubChem (CID 118797082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).