sodium 3-ethoxy-3-oxoprop-1-en-1-olate

C5H7NaO3 — CID 23678224

IUPACsodium 3-ethoxy-3-oxoprop-1-en-1-olate
SMILESCCOC(=O)C=C[O-].[Na+]
InChIInChI=1S/C5H8O3.Na/c1-2-8-5(7)3-4-6;/h3-4,6H,2H2,1H3;/q;+1/p-1
InChIKeyITWVTNYFGKFDGE-UHFFFAOYSA-M
MW138.10 g/mol
LogP-3.57
Rot. Bonds2

About sodium 3-ethoxy-3-oxoprop-1-en-1-olate

sodium 3-ethoxy-3-oxoprop-1-en-1-olate (PubChem CID 23678224) has the molecular formula C5H7NaO3 and a molecular weight of 138.10 g/mol. Its IUPAC name is sodium 3-ethoxy-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium 3-ethoxy-3-oxoprop-1-en-1-olate
PubChem CID23678224
Molecular FormulaC5H7NaO3
Molecular Weight138.10 g/mol
Exact Mass138.03
IUPAC Namesodium 3-ethoxy-3-oxoprop-1-en-1-olate
SMILESCCOC(=O)C=C[O-].[Na+]
InChIInChI=1S/C5H8O3.Na/c1-2-8-5(7)3-4-6;/h3-4,6H,2H2,1H3;/q;+1/p-1
InChIKeyITWVTNYFGKFDGE-UHFFFAOYSA-M
XLogP-3.57
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.10
LogP ≤ 5-3.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium (E)-3-ethoxy-3-oxoprop-1-en-1-olate
CID 23663474
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
sodium;acetyl chloride;(E)-3-ethoxy-3-oxoprop-1-en-1-olate;ethyl (Z)-3-acetyloxyprop-2-enoate;ethyl (E)-3-acetyloxyprop-2-enoate
CID 159501323
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
cadmium;(Z)-4-ethoxy-4-oxobut-2-enoate
CID 175407856
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (Z)-pent-2-enoate
CID 11332473
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687

Frequently Asked Questions

What is the IUPAC name of sodium 3-ethoxy-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium 3-ethoxy-3-oxoprop-1-en-1-olate (CID 23678224) is sodium 3-ethoxy-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium 3-ethoxy-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium 3-ethoxy-3-oxoprop-1-en-1-olate is CCOC(=O)C=C[O-].[Na+].
What is the InChIKey of sodium 3-ethoxy-3-oxoprop-1-en-1-olate?
The InChIKey is ITWVTNYFGKFDGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O3.Na/c1-2-8-5(7)3-4-6;/h3-4,6H,2H2,1H3;/q;+1/p-1.
What are the key properties of sodium 3-ethoxy-3-oxoprop-1-en-1-olate?
sodium 3-ethoxy-3-oxoprop-1-en-1-olate has a molecular weight of 138.10 g/mol, XLogP of -3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethoxy-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 23678224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).