diethyl (2Z)-2-hydroxyiminobutanedioate

C8H13NO5 — CID 24972164

IUPACdiethyl (2Z)-2-hydroxyiminobutanedioate
SMILESCCOC(=O)C/C(=N/O)C(=O)OCC
InChIInChI=1S/C8H13NO5/c1-3-13-7(10)5-6(9-12)8(11)14-4-2/h12H,3-5H2,1-2H3/b9-6-
InChIKeyIPZFGOBLSYOLKY-TWGQIWQCSA-N
MW203.19 g/mol
LogP0.33
Rot. Bonds5

About diethyl (2Z)-2-hydroxyiminobutanedioate

diethyl (2Z)-2-hydroxyiminobutanedioate (PubChem CID 24972164) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is diethyl (2Z)-2-hydroxyiminobutanedioate.

Molecular Properties

Compound Namediethyl (2Z)-2-hydroxyiminobutanedioate
PubChem CID24972164
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Namediethyl (2Z)-2-hydroxyiminobutanedioate
SMILESCCOC(=O)C/C(=N/O)C(=O)OCC
InChIInChI=1S/C8H13NO5/c1-3-13-7(10)5-6(9-12)8(11)14-4-2/h12H,3-5H2,1-2H3/b9-6-
InChIKeyIPZFGOBLSYOLKY-TWGQIWQCSA-N
XLogP0.33
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2Z)-2-hydroxyiminobutanedioate?
The IUPAC name of diethyl (2Z)-2-hydroxyiminobutanedioate (CID 24972164) is diethyl (2Z)-2-hydroxyiminobutanedioate.
What is the SMILES notation for diethyl (2Z)-2-hydroxyiminobutanedioate?
The canonical SMILES for diethyl (2Z)-2-hydroxyiminobutanedioate is CCOC(=O)C/C(=N/O)C(=O)OCC.
What is the InChIKey of diethyl (2Z)-2-hydroxyiminobutanedioate?
The InChIKey is IPZFGOBLSYOLKY-TWGQIWQCSA-N. The full InChI is InChI=1S/C8H13NO5/c1-3-13-7(10)5-6(9-12)8(11)14-4-2/h12H,3-5H2,1-2H3/b9-6-.
What are the key properties of diethyl (2Z)-2-hydroxyiminobutanedioate?
diethyl (2Z)-2-hydroxyiminobutanedioate has a molecular weight of 203.19 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2Z)-2-hydroxyiminobutanedioate is sourced from PubChem (CID 24972164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).