diethyl 2-[(Z)-hydroxyiminomethyl]propanedioate

C8H13NO5 — CID 88609045

IUPACdiethyl 2-[(Z)-hydroxyiminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N\O)C(=O)OCC
InChIInChI=1S/C8H13NO5/c1-3-13-7(10)6(5-9-12)8(11)14-4-2/h5-6,12H,3-4H2,1-2H3/b9-5-
InChIKeyGVYHINZHTCZUFP-UITAMQMPSA-N
MW203.19 g/mol
LogP0.19
Rot. Bonds5

About diethyl 2-[(Z)-hydroxyiminomethyl]propanedioate

diethyl 2-[(Z)-hydroxyiminomethyl]propanedioate (PubChem CID 88609045) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is diethyl 2-[(Z)-hydroxyiminomethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-hydroxyiminomethyl]propanedioate
PubChem CID88609045
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Namediethyl 2-[(Z)-hydroxyiminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N\O)C(=O)OCC
InChIInChI=1S/C8H13NO5/c1-3-13-7(10)6(5-9-12)8(11)14-4-2/h5-6,12H,3-4H2,1-2H3/b9-5-
InChIKeyGVYHINZHTCZUFP-UITAMQMPSA-N
XLogP0.19
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 ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 2-[(Z)-hydroxyiminomethyl]propanedioate?
The IUPAC name of diethyl 2-[(Z)-hydroxyiminomethyl]propanedioate (CID 88609045) is diethyl 2-[(Z)-hydroxyiminomethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(Z)-hydroxyiminomethyl]propanedioate?
The canonical SMILES for diethyl 2-[(Z)-hydroxyiminomethyl]propanedioate is CCOC(=O)C(/C=N\O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-hydroxyiminomethyl]propanedioate?
The InChIKey is GVYHINZHTCZUFP-UITAMQMPSA-N. The full InChI is InChI=1S/C8H13NO5/c1-3-13-7(10)6(5-9-12)8(11)14-4-2/h5-6,12H,3-4H2,1-2H3/b9-5-.
What are the key properties of diethyl 2-[(Z)-hydroxyiminomethyl]propanedioate?
diethyl 2-[(Z)-hydroxyiminomethyl]propanedioate has a molecular weight of 203.19 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-hydroxyiminomethyl]propanedioate is sourced from PubChem (CID 88609045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).