ethyl 3-(2,2-dimethylpropanoylimino)-3-ethoxypropanoate

C12H21NO4 — CID 90093768

IUPACethyl 3-(2,2-dimethylpropanoylimino)-3-ethoxypropanoate
SMILESCCOC(=O)C/C(=N/C(=O)C(C)(C)C)OCC
InChIInChI=1S/C12H21NO4/c1-6-16-9(8-10(14)17-7-2)13-11(15)12(3,4)5/h6-8H2,1-5H3/b13-9-
InChIKeyGTAQNULUHVMTBU-LCYFTJDESA-N
MW243.30 g/mol
LogP1.95
Rot. Bonds4

About ethyl 3-(2,2-dimethylpropanoylimino)-3-ethoxypropanoate

ethyl 3-(2,2-dimethylpropanoylimino)-3-ethoxypropanoate (PubChem CID 90093768) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethylpropanoylimino)-3-ethoxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethylpropanoylimino)-3-ethoxypropanoate
PubChem CID90093768
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl 3-(2,2-dimethylpropanoylimino)-3-ethoxypropanoate
SMILESCCOC(=O)C/C(=N/C(=O)C(C)(C)C)OCC
InChIInChI=1S/C12H21NO4/c1-6-16-9(8-10(14)17-7-2)13-11(15)12(3,4)5/h6-8H2,1-5H3/b13-9-
InChIKeyGTAQNULUHVMTBU-LCYFTJDESA-N
XLogP1.95
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 3-(2,2-dimethylpropanoylimino)-3-ethoxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dimethylpropanoylimino)-3-ethoxypropanoate?
The IUPAC name of ethyl 3-(2,2-dimethylpropanoylimino)-3-ethoxypropanoate (CID 90093768) is ethyl 3-(2,2-dimethylpropanoylimino)-3-ethoxypropanoate.
What is the SMILES notation for ethyl 3-(2,2-dimethylpropanoylimino)-3-ethoxypropanoate?
The canonical SMILES for ethyl 3-(2,2-dimethylpropanoylimino)-3-ethoxypropanoate is CCOC(=O)C/C(=N/C(=O)C(C)(C)C)OCC.
What is the InChIKey of ethyl 3-(2,2-dimethylpropanoylimino)-3-ethoxypropanoate?
The InChIKey is GTAQNULUHVMTBU-LCYFTJDESA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-16-9(8-10(14)17-7-2)13-11(15)12(3,4)5/h6-8H2,1-5H3/b13-9-.
What are the key properties of ethyl 3-(2,2-dimethylpropanoylimino)-3-ethoxypropanoate?
ethyl 3-(2,2-dimethylpropanoylimino)-3-ethoxypropanoate has a molecular weight of 243.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethylpropanoylimino)-3-ethoxypropanoate is sourced from PubChem (CID 90093768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).