disodium;(Z)-but-2-enedioate;dihydrate

C4H6Na2O6 — CID 90473230

IUPACdisodium;(Z)-but-2-enedioate;dihydrate
SMILESO.O.O=C([O-])/C=C\C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H4O4.2Na.2H2O/c5-3(6)1-2-4(7)8;;;;/h1-2H,(H,5,6)(H,7,8);;;2*1H2/q;2*+1;;/p-2/b2-1-;;;;
InChIKeyIBVHJKDBSOUFSS-SQDRRJMKSA-L
MW196.07 g/mol
LogP-10.60
Rot. Bonds2

About disodium;(Z)-but-2-enedioate;dihydrate

disodium;(Z)-but-2-enedioate;dihydrate (PubChem CID 90473230) has the molecular formula C4H6Na2O6 and a molecular weight of 196.07 g/mol. Its IUPAC name is disodium;(Z)-but-2-enedioate;dihydrate.

Molecular Properties

Compound Namedisodium;(Z)-but-2-enedioate;dihydrate
PubChem CID90473230
Molecular FormulaC4H6Na2O6
Molecular Weight196.07 g/mol
Exact Mass196.00
IUPAC Namedisodium;(Z)-but-2-enedioate;dihydrate
SMILESO.O.O=C([O-])/C=C\C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H4O4.2Na.2H2O/c5-3(6)1-2-4(7)8;;;;/h1-2H,(H,5,6)(H,7,8);;;2*1H2/q;2*+1;;/p-2/b2-1-;;;;
InChIKeyIBVHJKDBSOUFSS-SQDRRJMKSA-L
XLogP-10.60
TPSA143.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.07
LogP ≤ 5-10.60
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;(2,3-13C2)but-2-enedioate
CID 118797082
calcium;but-2-enedioate;trihydrate
CID 74057853
(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
tris((Z)-but-2-enedioate);neodymium
CID 139595444
dizinc bis(but-2-enedioate)
CID 173264948
tris((Z)-but-2-enedioate);bis(cobalt(3+))
CID 158794595

Frequently Asked Questions

What is the IUPAC name of disodium;(Z)-but-2-enedioate;dihydrate?
The IUPAC name of disodium;(Z)-but-2-enedioate;dihydrate (CID 90473230) is disodium;(Z)-but-2-enedioate;dihydrate.
What is the SMILES notation for disodium;(Z)-but-2-enedioate;dihydrate?
The canonical SMILES for disodium;(Z)-but-2-enedioate;dihydrate is O.O.O=C([O-])/C=C\C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(Z)-but-2-enedioate;dihydrate?
The InChIKey is IBVHJKDBSOUFSS-SQDRRJMKSA-L. The full InChI is InChI=1S/C4H4O4.2Na.2H2O/c5-3(6)1-2-4(7)8;;;;/h1-2H,(H,5,6)(H,7,8);;;2*1H2/q;2*+1;;/p-2/b2-1-;;;;.
What are the key properties of disodium;(Z)-but-2-enedioate;dihydrate?
disodium;(Z)-but-2-enedioate;dihydrate has a molecular weight of 196.07 g/mol, XLogP of -10.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(Z)-but-2-enedioate;dihydrate is sourced from PubChem (CID 90473230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).