sodium (E)-4-ethoxy-4-oxobut-2-enoic acid

C6H8NaO4+ — CID 20838311

IUPACsodium (E)-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C=C/C(=O)O.[Na+]
InChIInChI=1S/C6H8O4.Na/c1-2-10-6(9)4-3-5(7)8;/h3-4H,2H2,1H3,(H,7,8);/q;+1/b4-3+;
InChIKeyDWAQONASUJXRFZ-BJILWQEISA-N
MW167.12 g/mol
LogP-2.81
Rot. Bonds3

About sodium (E)-4-ethoxy-4-oxobut-2-enoic acid

sodium (E)-4-ethoxy-4-oxobut-2-enoic acid (PubChem CID 20838311) has the molecular formula C6H8NaO4+ and a molecular weight of 167.12 g/mol. Its IUPAC name is sodium (E)-4-ethoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Namesodium (E)-4-ethoxy-4-oxobut-2-enoic acid
PubChem CID20838311
Molecular FormulaC6H8NaO4+
Molecular Weight167.12 g/mol
Exact Mass167.03
IUPAC Namesodium (E)-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C=C/C(=O)O.[Na+]
InChIInChI=1S/C6H8O4.Na/c1-2-10-6(9)4-3-5(7)8;/h3-4H,2H2,1H3,(H,7,8);/q;+1/b4-3+;
InChIKeyDWAQONASUJXRFZ-BJILWQEISA-N
XLogP-2.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 5-2.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
CID 87309385
CID 87309385
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid
CID 5358901
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
(Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol
CID 87766277
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203

Frequently Asked Questions

What is the IUPAC name of sodium (E)-4-ethoxy-4-oxobut-2-enoic acid?
The IUPAC name of sodium (E)-4-ethoxy-4-oxobut-2-enoic acid (CID 20838311) is sodium (E)-4-ethoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for sodium (E)-4-ethoxy-4-oxobut-2-enoic acid?
The canonical SMILES for sodium (E)-4-ethoxy-4-oxobut-2-enoic acid is CCOC(=O)/C=C/C(=O)O.[Na+].
What is the InChIKey of sodium (E)-4-ethoxy-4-oxobut-2-enoic acid?
The InChIKey is DWAQONASUJXRFZ-BJILWQEISA-N. The full InChI is InChI=1S/C6H8O4.Na/c1-2-10-6(9)4-3-5(7)8;/h3-4H,2H2,1H3,(H,7,8);/q;+1/b4-3+;.
What are the key properties of sodium (E)-4-ethoxy-4-oxobut-2-enoic acid?
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid has a molecular weight of 167.12 g/mol, XLogP of -2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-4-ethoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 20838311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).