disodium;(E)-2-acetylbut-2-enedioate

C6H4Na2O5 — CID 175067117

IUPACdisodium;(E)-2-acetylbut-2-enedioate
SMILESCC(=O)/C(=C\C(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H6O5.2Na/c1-3(7)4(6(10)11)2-5(8)9;;/h2H,1H3,(H,8,9)(H,10,11);;/q;2*+1/p-2/b4-2+;;
InChIKeyDHNBYHBURCDBQD-IKXJGISXSA-L
MW202.07 g/mol
LogP-8.99
Rot. Bonds3

About disodium;(E)-2-acetylbut-2-enedioate

disodium;(E)-2-acetylbut-2-enedioate (PubChem CID 175067117) has the molecular formula C6H4Na2O5 and a molecular weight of 202.07 g/mol. Its IUPAC name is disodium;(E)-2-acetylbut-2-enedioate.

Molecular Properties

Compound Namedisodium;(E)-2-acetylbut-2-enedioate
PubChem CID175067117
Molecular FormulaC6H4Na2O5
Molecular Weight202.07 g/mol
Exact Mass201.99
IUPAC Namedisodium;(E)-2-acetylbut-2-enedioate
SMILESCC(=O)/C(=C\C(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H6O5.2Na/c1-3(7)4(6(10)11)2-5(8)9;;/h2H,1H3,(H,8,9)(H,10,11);;/q;2*+1/p-2/b4-2+;;
InChIKeyDHNBYHBURCDBQD-IKXJGISXSA-L
XLogP-8.99
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.07
LogP ≤ 5-8.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

bis(antimony(3+));tris((Z)-2-methylbut-2-enedioate)
CID 160759783
disodium;(E)-2-octadecanoylbut-2-enedioate
CID 87703910
potassium;sodium;diacetate
CID 21470705
magnesium bis(3-methylbut-2-enoate)
CID 140862404
potassium;gold;palladium;acetate
CID 173229900
cesium 2-oxopropanoate
CID 23676701
acetaldehyde;2-oxo(1,2-13C2)propanoate
CID 167580573
3-acetylhex-3-ene-2,5-dione
CID 57130396
bis((Z)-3-chlorobut-2-enoate);mercury(2+)
CID 22603930
nonasodium;nonaacetate
CID 173443222
calcium;2-oxopropanoate;trihydrate
CID 18324280
zinc;2-oxopropanoate;trihydrate
CID 18364061

Frequently Asked Questions

What is the IUPAC name of disodium;(E)-2-acetylbut-2-enedioate?
The IUPAC name of disodium;(E)-2-acetylbut-2-enedioate (CID 175067117) is disodium;(E)-2-acetylbut-2-enedioate.
What is the SMILES notation for disodium;(E)-2-acetylbut-2-enedioate?
The canonical SMILES for disodium;(E)-2-acetylbut-2-enedioate is CC(=O)/C(=C\C(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(E)-2-acetylbut-2-enedioate?
The InChIKey is DHNBYHBURCDBQD-IKXJGISXSA-L. The full InChI is InChI=1S/C6H6O5.2Na/c1-3(7)4(6(10)11)2-5(8)9;;/h2H,1H3,(H,8,9)(H,10,11);;/q;2*+1/p-2/b4-2+;;.
What are the key properties of disodium;(E)-2-acetylbut-2-enedioate?
disodium;(E)-2-acetylbut-2-enedioate has a molecular weight of 202.07 g/mol, XLogP of -8.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(E)-2-acetylbut-2-enedioate is sourced from PubChem (CID 175067117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).