sodium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate

C5H7NaO4 — CID 23678653

IUPACsodium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate
SMILESCOC(=O)/C=C(\[O-])OC.[Na+]
InChIInChI=1S/C5H8O4.Na/c1-8-4(6)3-5(7)9-2;/h3,6H,1-2H3;/q;+1/p-1/b4-3+;
InChIKeyYDPAVLWWEGGKHX-BJILWQEISA-M
MW154.10 g/mol
LogP-3.99
Rot. Bonds2

About sodium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate

sodium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate (PubChem CID 23678653) has the molecular formula C5H7NaO4 and a molecular weight of 154.10 g/mol. Its IUPAC name is sodium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate
PubChem CID23678653
Molecular FormulaC5H7NaO4
Molecular Weight154.10 g/mol
Exact Mass154.02
IUPAC Namesodium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate
SMILESCOC(=O)/C=C(\[O-])OC.[Na+]
InChIInChI=1S/C5H8O4.Na/c1-8-4(6)3-5(7)9-2;/h3,6H,1-2H3;/q;+1/p-1/b4-3+;
InChIKeyYDPAVLWWEGGKHX-BJILWQEISA-M
XLogP-3.99
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.10
LogP ≤ 5-3.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate
CID 5478996
sodium (E)-1,3-diethoxy-3-oxoprop-1-en-1-olate
CID 637940
methyl (E)-3-hydroxy-3-methoxyprop-2-enoate
CID 5375963
(E)-1,3-diethoxy-3-oxoprop-1-en-1-olate
CID 6261095
CID 13024898
CID 13024898
Methyl 3-dimethoxyacrylate
CID 15660510
(E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate
CID 21626076
sodium (Z)-1,3-dimethoxy-3-oxoprop-1-en-1-olate
CID 23665223
Sodium 1,3-diethoxy-3-oxoprop-1-en-1-olate
CID 23700127
lithium (Z)-1,3-dimethoxy-3-oxoprop-1-en-1-olate
CID 23721171
lithium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate
CID 102298729
(E)-methyl 3-fluoro-3-methoxyacrylate
CID 13033422

Frequently Asked Questions

What is the IUPAC name of sodium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate (CID 23678653) is sodium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate is COC(=O)/C=C(\[O-])OC.[Na+].
What is the InChIKey of sodium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate?
The InChIKey is YDPAVLWWEGGKHX-BJILWQEISA-M. The full InChI is InChI=1S/C5H8O4.Na/c1-8-4(6)3-5(7)9-2;/h3,6H,1-2H3;/q;+1/p-1/b4-3+;.
What are the key properties of sodium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate?
sodium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate has a molecular weight of 154.10 g/mol, XLogP of -3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 23678653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).