sodium;(E)-2-acetylbut-2-enedioic acid;hydride

C6H7NaO5 — CID 175067116

IUPACsodium;(E)-2-acetylbut-2-enedioic acid;hydride
SMILESCC(=O)/C(=C\C(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C6H6O5.Na.H/c1-3(7)4(6(10)11)2-5(8)9;;/h2H,1H3,(H,8,9)(H,10,11);;/q;+1;-1/b4-2+;;
InChIKeyPWGJIFYBSZDSNY-IKXJGISXSA-N
MW182.11 g/mol
LogP-3.21
Rot. Bonds3

About sodium;(E)-2-acetylbut-2-enedioic acid;hydride

sodium;(E)-2-acetylbut-2-enedioic acid;hydride (PubChem CID 175067116) has the molecular formula C6H7NaO5 and a molecular weight of 182.11 g/mol. Its IUPAC name is sodium;(E)-2-acetylbut-2-enedioic acid;hydride.

Molecular Properties

Compound Namesodium;(E)-2-acetylbut-2-enedioic acid;hydride
PubChem CID175067116
Molecular FormulaC6H7NaO5
Molecular Weight182.11 g/mol
Exact Mass182.02
IUPAC Namesodium;(E)-2-acetylbut-2-enedioic acid;hydride
SMILESCC(=O)/C(=C\C(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C6H6O5.Na.H/c1-3(7)4(6(10)11)2-5(8)9;;/h2H,1H3,(H,8,9)(H,10,11);;/q;+1;-1/b4-2+;;
InChIKeyPWGJIFYBSZDSNY-IKXJGISXSA-N
XLogP-3.21
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.11
LogP ≤ 5-3.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-acetyl-4-methylpent-2-enoic acid
CID 71401454
strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
calcium;hydride;3-methylbut-2-enoic acid
CID 175564859
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
sodium;2-oxopropanoic acid;chloride
CID 173324944
azane;3-methylbut-2-enoic acid
CID 21422194
3-methylbut-2-enoic acid;propan-2-one
CID 174970520
3-acetylhex-3-ene-2,5-dione
CID 57130396
2-(2-methylprop-2-enylidene)propanedioic acid
CID 87996037
trisodium;acetic acid;hydride
CID 172996834
tricosasodium;acetic acid;hydride
CID 173423110
manganese(2+);2-oxopropanoic acid
CID 162367990

Frequently Asked Questions

What is the IUPAC name of sodium;(E)-2-acetylbut-2-enedioic acid;hydride?
The IUPAC name of sodium;(E)-2-acetylbut-2-enedioic acid;hydride (CID 175067116) is sodium;(E)-2-acetylbut-2-enedioic acid;hydride.
What is the SMILES notation for sodium;(E)-2-acetylbut-2-enedioic acid;hydride?
The canonical SMILES for sodium;(E)-2-acetylbut-2-enedioic acid;hydride is CC(=O)/C(=C\C(=O)O)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(E)-2-acetylbut-2-enedioic acid;hydride?
The InChIKey is PWGJIFYBSZDSNY-IKXJGISXSA-N. The full InChI is InChI=1S/C6H6O5.Na.H/c1-3(7)4(6(10)11)2-5(8)9;;/h2H,1H3,(H,8,9)(H,10,11);;/q;+1;-1/b4-2+;;.
What are the key properties of sodium;(E)-2-acetylbut-2-enedioic acid;hydride?
sodium;(E)-2-acetylbut-2-enedioic acid;hydride has a molecular weight of 182.11 g/mol, XLogP of -3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(E)-2-acetylbut-2-enedioic acid;hydride is sourced from PubChem (CID 175067116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).