propyl 3-ethoxy-3-iminopropanoate

C8H15NO3 — CID 138612668

IUPACpropyl 3-ethoxy-3-iminopropanoate
SMILES[H]/N=C(/CC(=O)OCCC)OCC
InChIInChI=1S/C8H15NO3/c1-3-5-12-8(10)6-7(9)11-4-2/h9H,3-6H2,1-2H3/b9-7-
InChIKeyHKZCJPSSMMAUAY-CLFYSBASSA-N
MW173.21 g/mol
LogP1.34
Rot. Bonds5

About propyl 3-ethoxy-3-iminopropanoate

propyl 3-ethoxy-3-iminopropanoate (PubChem CID 138612668) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is propyl 3-ethoxy-3-iminopropanoate.

Molecular Properties

Compound Namepropyl 3-ethoxy-3-iminopropanoate
PubChem CID138612668
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Namepropyl 3-ethoxy-3-iminopropanoate
SMILES[H]/N=C(/CC(=O)OCCC)OCC
InChIInChI=1S/C8H15NO3/c1-3-5-12-8(10)6-7(9)11-4-2/h9H,3-6H2,1-2H3/b9-7-
InChIKeyHKZCJPSSMMAUAY-CLFYSBASSA-N
XLogP1.34
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 propyl 3-ethoxy-3-iminopropanoate?
The IUPAC name of propyl 3-ethoxy-3-iminopropanoate (CID 138612668) is propyl 3-ethoxy-3-iminopropanoate.
What is the SMILES notation for propyl 3-ethoxy-3-iminopropanoate?
The canonical SMILES for propyl 3-ethoxy-3-iminopropanoate is [H]/N=C(/CC(=O)OCCC)OCC.
What is the InChIKey of propyl 3-ethoxy-3-iminopropanoate?
The InChIKey is HKZCJPSSMMAUAY-CLFYSBASSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-5-12-8(10)6-7(9)11-4-2/h9H,3-6H2,1-2H3/b9-7-.
What are the key properties of propyl 3-ethoxy-3-iminopropanoate?
propyl 3-ethoxy-3-iminopropanoate has a molecular weight of 173.21 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-ethoxy-3-iminopropanoate is sourced from PubChem (CID 138612668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).