ethyl (3E)-3-ethoxyiminopropanoate

C7H13NO3 — CID 15681769

IUPACethyl (3E)-3-ethoxyiminopropanoate
SMILESCCO/N=C/CC(=O)OCC
InChIInChI=1S/C7H13NO3/c1-3-10-7(9)5-6-8-11-4-2/h6H,3-5H2,1-2H3/b8-6+
InChIKeyYOXVILDVSMBPIQ-SOFGYWHQSA-N
MW159.19 g/mol
LogP0.96
Rot. Bonds5

About ethyl (3E)-3-ethoxyiminopropanoate

ethyl (3E)-3-ethoxyiminopropanoate (PubChem CID 15681769) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is ethyl (3E)-3-ethoxyiminopropanoate.

Molecular Properties

Compound Nameethyl (3E)-3-ethoxyiminopropanoate
PubChem CID15681769
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Nameethyl (3E)-3-ethoxyiminopropanoate
SMILESCCO/N=C/CC(=O)OCC
InChIInChI=1S/C7H13NO3/c1-3-10-7(9)5-6-8-11-4-2/h6H,3-5H2,1-2H3/b8-6+
InChIKeyYOXVILDVSMBPIQ-SOFGYWHQSA-N
XLogP0.96
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 ethyl (3E)-3-ethoxyiminopropanoate?
The IUPAC name of ethyl (3E)-3-ethoxyiminopropanoate (CID 15681769) is ethyl (3E)-3-ethoxyiminopropanoate.
What is the SMILES notation for ethyl (3E)-3-ethoxyiminopropanoate?
The canonical SMILES for ethyl (3E)-3-ethoxyiminopropanoate is CCO/N=C/CC(=O)OCC.
What is the InChIKey of ethyl (3E)-3-ethoxyiminopropanoate?
The InChIKey is YOXVILDVSMBPIQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-10-7(9)5-6-8-11-4-2/h6H,3-5H2,1-2H3/b8-6+.
What are the key properties of ethyl (3E)-3-ethoxyiminopropanoate?
ethyl (3E)-3-ethoxyiminopropanoate has a molecular weight of 159.19 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-ethoxyiminopropanoate is sourced from PubChem (CID 15681769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).