diethyl 2-(1-ethoxyethylideneamino)propanedioate

C11H19NO5 — CID 11481965

IUPACdiethyl 2-(1-ethoxyethylideneamino)propanedioate
SMILESCCOC(=O)C(/N=C(\C)OCC)C(=O)OCC
InChIInChI=1S/C11H19NO5/c1-5-15-8(4)12-9(10(13)16-6-2)11(14)17-7-3/h9H,5-7H2,1-4H3/b12-8+
InChIKeyHDUFWNYWMJACGP-XYOKQWHBSA-N
MW245.27 g/mol
LogP0.94
Rot. Bonds6

About diethyl 2-(1-ethoxyethylideneamino)propanedioate

diethyl 2-(1-ethoxyethylideneamino)propanedioate (PubChem CID 11481965) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is diethyl 2-(1-ethoxyethylideneamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-ethoxyethylideneamino)propanedioate
PubChem CID11481965
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Namediethyl 2-(1-ethoxyethylideneamino)propanedioate
SMILESCCOC(=O)C(/N=C(\C)OCC)C(=O)OCC
InChIInChI=1S/C11H19NO5/c1-5-15-8(4)12-9(10(13)16-6-2)11(14)17-7-3/h9H,5-7H2,1-4H3/b12-8+
InChIKeyHDUFWNYWMJACGP-XYOKQWHBSA-N
XLogP0.94
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.94
H-Bond Donors ≤ 50
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': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-ethoxyethylideneamino)propanedioate?
The IUPAC name of diethyl 2-(1-ethoxyethylideneamino)propanedioate (CID 11481965) is diethyl 2-(1-ethoxyethylideneamino)propanedioate.
What is the SMILES notation for diethyl 2-(1-ethoxyethylideneamino)propanedioate?
The canonical SMILES for diethyl 2-(1-ethoxyethylideneamino)propanedioate is CCOC(=O)C(/N=C(\C)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(1-ethoxyethylideneamino)propanedioate?
The InChIKey is HDUFWNYWMJACGP-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H19NO5/c1-5-15-8(4)12-9(10(13)16-6-2)11(14)17-7-3/h9H,5-7H2,1-4H3/b12-8+.
What are the key properties of diethyl 2-(1-ethoxyethylideneamino)propanedioate?
diethyl 2-(1-ethoxyethylideneamino)propanedioate has a molecular weight of 245.27 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-ethoxyethylideneamino)propanedioate is sourced from PubChem (CID 11481965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).