1-O-ethyl 4-O-methyl (3E)-3-(1-hydroxyethylidene)-2-iminobutanedioate

C9H13NO5 — CID 135403253

IUPAC1-O-ethyl 4-O-methyl (3E)-3-(1-hydroxyethylidene)-2-iminobutanedioate
SMILES[H]/N=C(C(=O)OCC)/C(C(=O)OC)=C(/C)O
InChIInChI=1S/C9H13NO5/c1-4-15-9(13)7(10)6(5(2)11)8(12)14-3/h10-11H,4H2,1-3H3/b6-5+,10-7-
InChIKeyUOYAIHAHBFTCGD-LXGGSRJLSA-N
MW215.20 g/mol
LogP0.57
Rot. Bonds4

About 1-O-ethyl 4-O-methyl (3E)-3-(1-hydroxyethylidene)-2-iminobutanedioate

1-O-ethyl 4-O-methyl (3E)-3-(1-hydroxyethylidene)-2-iminobutanedioate (PubChem CID 135403253) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (3E)-3-(1-hydroxyethylidene)-2-iminobutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (3E)-3-(1-hydroxyethylidene)-2-iminobutanedioate
PubChem CID135403253
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name1-O-ethyl 4-O-methyl (3E)-3-(1-hydroxyethylidene)-2-iminobutanedioate
SMILES[H]/N=C(C(=O)OCC)/C(C(=O)OC)=C(/C)O
InChIInChI=1S/C9H13NO5/c1-4-15-9(13)7(10)6(5(2)11)8(12)14-3/h10-11H,4H2,1-3H3/b6-5+,10-7-
InChIKeyUOYAIHAHBFTCGD-LXGGSRJLSA-N
XLogP0.57
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (3E)-3-(1-hydroxyethylidene)-2-iminobutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (3E)-3-(1-hydroxyethylidene)-2-iminobutanedioate (CID 135403253) is 1-O-ethyl 4-O-methyl (3E)-3-(1-hydroxyethylidene)-2-iminobutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (3E)-3-(1-hydroxyethylidene)-2-iminobutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (3E)-3-(1-hydroxyethylidene)-2-iminobutanedioate is [H]/N=C(C(=O)OCC)/C(C(=O)OC)=C(/C)O.
What is the InChIKey of 1-O-ethyl 4-O-methyl (3E)-3-(1-hydroxyethylidene)-2-iminobutanedioate?
The InChIKey is UOYAIHAHBFTCGD-LXGGSRJLSA-N. The full InChI is InChI=1S/C9H13NO5/c1-4-15-9(13)7(10)6(5(2)11)8(12)14-3/h10-11H,4H2,1-3H3/b6-5+,10-7-.
What are the key properties of 1-O-ethyl 4-O-methyl (3E)-3-(1-hydroxyethylidene)-2-iminobutanedioate?
1-O-ethyl 4-O-methyl (3E)-3-(1-hydroxyethylidene)-2-iminobutanedioate has a molecular weight of 215.20 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (3E)-3-(1-hydroxyethylidene)-2-iminobutanedioate is sourced from PubChem (CID 135403253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).