3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoate

C11H16NO6- — CID 57360889

IUPAC3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C/N=C/C(C)(C(=O)[O-])C(=O)OCC
InChIInChI=1S/C11H17NO6/c1-4-17-8(13)6-12-7-11(3,9(14)15)10(16)18-5-2/h7H,4-6H2,1-3H3,(H,14,15)/p-1/b12-7+
InChIKeyARMQBFWWHCACQV-KPKJPENVSA-M
MW258.25 g/mol
LogP-1.06
Rot. Bonds7

About 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoate

3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoate (PubChem CID 57360889) has the molecular formula C11H16NO6- and a molecular weight of 258.25 g/mol. Its IUPAC name is 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Name3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoate
PubChem CID57360889
Molecular FormulaC11H16NO6-
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Name3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C/N=C/C(C)(C(=O)[O-])C(=O)OCC
InChIInChI=1S/C11H17NO6/c1-4-17-8(13)6-12-7-11(3,9(14)15)10(16)18-5-2/h7H,4-6H2,1-3H3,(H,14,15)/p-1/b12-7+
InChIKeyARMQBFWWHCACQV-KPKJPENVSA-M
XLogP-1.06
TPSA105.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoate?
The IUPAC name of 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoate (CID 57360889) is 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoate.
What is the SMILES notation for 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoate?
The canonical SMILES for 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoate is CCOC(=O)C/N=C/C(C)(C(=O)[O-])C(=O)OCC.
What is the InChIKey of 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoate?
The InChIKey is ARMQBFWWHCACQV-KPKJPENVSA-M. The full InChI is InChI=1S/C11H17NO6/c1-4-17-8(13)6-12-7-11(3,9(14)15)10(16)18-5-2/h7H,4-6H2,1-3H3,(H,14,15)/p-1/b12-7+.
What are the key properties of 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoate?
3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoate has a molecular weight of 258.25 g/mol, XLogP of -1.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[(2-ethoxy-2-oxoethyl)iminomethyl]-2-methyl-3-oxopropanoate is sourced from PubChem (CID 57360889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).