ethyl 4-(2,2-diethoxyethoxy)-3-iminobutanoate

C12H23NO5 — CID 54440738

IUPACethyl 4-(2,2-diethoxyethoxy)-3-iminobutanoate
SMILES[H]/N=C(/COCC(OCC)OCC)CC(=O)OCC
InChIInChI=1S/C12H23NO5/c1-4-16-11(14)7-10(13)8-15-9-12(17-5-2)18-6-3/h12-13H,4-9H2,1-3H3/b13-10+
InChIKeyWNXLITHMGVTKNY-JLHYYAGUSA-N
MW261.32 g/mol
LogP1.38
Rot. Bonds11

About ethyl 4-(2,2-diethoxyethoxy)-3-iminobutanoate

ethyl 4-(2,2-diethoxyethoxy)-3-iminobutanoate (PubChem CID 54440738) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 4-(2,2-diethoxyethoxy)-3-iminobutanoate.

Molecular Properties

Compound Nameethyl 4-(2,2-diethoxyethoxy)-3-iminobutanoate
PubChem CID54440738
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Nameethyl 4-(2,2-diethoxyethoxy)-3-iminobutanoate
SMILES[H]/N=C(/COCC(OCC)OCC)CC(=O)OCC
InChIInChI=1S/C12H23NO5/c1-4-16-11(14)7-10(13)8-15-9-12(17-5-2)18-6-3/h12-13H,4-9H2,1-3H3/b13-10+
InChIKeyWNXLITHMGVTKNY-JLHYYAGUSA-N
XLogP1.38
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-iminohexanoate
CID 21426807
ethyl 3-imino-5-phenylpentanoate
CID 58878336
ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride
CID 160619856
ethyl (3R)-3-ethoxy-3-methoxypropanoate
CID 129409053
ethyl 4-(3-bromophenyl)-3-iminobutanoate
CID 91157690
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 2-(2,2-difluoroethoxy)acetate
CID 82005115
bis(2,2-diethoxyethyl) pentanedioate
CID 88692204
(3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium
CID 162292159
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2-diethoxyethoxy)-3-iminobutanoate?
The IUPAC name of ethyl 4-(2,2-diethoxyethoxy)-3-iminobutanoate (CID 54440738) is ethyl 4-(2,2-diethoxyethoxy)-3-iminobutanoate.
What is the SMILES notation for ethyl 4-(2,2-diethoxyethoxy)-3-iminobutanoate?
The canonical SMILES for ethyl 4-(2,2-diethoxyethoxy)-3-iminobutanoate is [H]/N=C(/COCC(OCC)OCC)CC(=O)OCC.
What is the InChIKey of ethyl 4-(2,2-diethoxyethoxy)-3-iminobutanoate?
The InChIKey is WNXLITHMGVTKNY-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H23NO5/c1-4-16-11(14)7-10(13)8-15-9-12(17-5-2)18-6-3/h12-13H,4-9H2,1-3H3/b13-10+.
What are the key properties of ethyl 4-(2,2-diethoxyethoxy)-3-iminobutanoate?
ethyl 4-(2,2-diethoxyethoxy)-3-iminobutanoate has a molecular weight of 261.32 g/mol, XLogP of 1.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2-diethoxyethoxy)-3-iminobutanoate is sourced from PubChem (CID 54440738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).