sodium diethyl (E)-2-hydroxy-3-methylbut-2-enedioate

C9H14NaO5+ — CID 54723286

IUPACsodium diethyl (E)-2-hydroxy-3-methylbut-2-enedioate
SMILESCCOC(=O)/C(C)=C(/O)C(=O)OCC.[Na+]
InChIInChI=1S/C9H14O5.Na/c1-4-13-8(11)6(3)7(10)9(12)14-5-2;/h10H,4-5H2,1-3H3;/q;+1/b7-6+;
InChIKeyQWDCFYNWTQWMCQ-UHDJGPCESA-N
MW225.20 g/mol
LogP-2.05
Rot. Bonds4

About sodium diethyl (E)-2-hydroxy-3-methylbut-2-enedioate

sodium diethyl (E)-2-hydroxy-3-methylbut-2-enedioate (PubChem CID 54723286) has the molecular formula C9H14NaO5+ and a molecular weight of 225.20 g/mol. Its IUPAC name is sodium diethyl (E)-2-hydroxy-3-methylbut-2-enedioate.

Molecular Properties

Compound Namesodium diethyl (E)-2-hydroxy-3-methylbut-2-enedioate
PubChem CID54723286
Molecular FormulaC9H14NaO5+
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Namesodium diethyl (E)-2-hydroxy-3-methylbut-2-enedioate
SMILESCCOC(=O)/C(C)=C(/O)C(=O)OCC.[Na+]
InChIInChI=1S/C9H14O5.Na/c1-4-13-8(11)6(3)7(10)9(12)14-5-2;/h10H,4-5H2,1-3H3;/q;+1/b7-6+;
InChIKeyQWDCFYNWTQWMCQ-UHDJGPCESA-N
XLogP-2.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-2.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium diethyl (E)-2-hydroxy-3-methylbut-2-enedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium diethyl (E)-2-hydroxy-3-methylbut-2-enedioate?
The IUPAC name of sodium diethyl (E)-2-hydroxy-3-methylbut-2-enedioate (CID 54723286) is sodium diethyl (E)-2-hydroxy-3-methylbut-2-enedioate.
What is the SMILES notation for sodium diethyl (E)-2-hydroxy-3-methylbut-2-enedioate?
The canonical SMILES for sodium diethyl (E)-2-hydroxy-3-methylbut-2-enedioate is CCOC(=O)/C(C)=C(/O)C(=O)OCC.[Na+].
What is the InChIKey of sodium diethyl (E)-2-hydroxy-3-methylbut-2-enedioate?
The InChIKey is QWDCFYNWTQWMCQ-UHDJGPCESA-N. The full InChI is InChI=1S/C9H14O5.Na/c1-4-13-8(11)6(3)7(10)9(12)14-5-2;/h10H,4-5H2,1-3H3;/q;+1/b7-6+;.
What are the key properties of sodium diethyl (E)-2-hydroxy-3-methylbut-2-enedioate?
sodium diethyl (E)-2-hydroxy-3-methylbut-2-enedioate has a molecular weight of 225.20 g/mol, XLogP of -2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium diethyl (E)-2-hydroxy-3-methylbut-2-enedioate is sourced from PubChem (CID 54723286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).