diethyl (2E)-2-(ethoxymethylidene)-3-oxobutanedioate

C11H16O6 — CID 3034834

IUPACdiethyl (2E)-2-(ethoxymethylidene)-3-oxobutanedioate
SMILESCCO/C=C(/C(=O)OCC)C(=O)C(=O)OCC
InChIInChI=1S/C11H16O6/c1-4-15-7-8(10(13)16-5-2)9(12)11(14)17-6-3/h7H,4-6H2,1-3H3/b8-7+
InChIKeyUZVPVDDPMTWWED-BQYQJAHWSA-N
MW244.24 g/mol
LogP0.60
Rot. Bonds7

About diethyl (2E)-2-(ethoxymethylidene)-3-oxobutanedioate

diethyl (2E)-2-(ethoxymethylidene)-3-oxobutanedioate (PubChem CID 3034834) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is diethyl (2E)-2-(ethoxymethylidene)-3-oxobutanedioate.

Molecular Properties

Compound Namediethyl (2E)-2-(ethoxymethylidene)-3-oxobutanedioate
PubChem CID3034834
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namediethyl (2E)-2-(ethoxymethylidene)-3-oxobutanedioate
SMILESCCO/C=C(/C(=O)OCC)C(=O)C(=O)OCC
InChIInChI=1S/C11H16O6/c1-4-15-7-8(10(13)16-5-2)9(12)11(14)17-6-3/h7H,4-6H2,1-3H3/b8-7+
InChIKeyUZVPVDDPMTWWED-BQYQJAHWSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2E)-2-(ethoxymethylidene)-3-oxobutanedioate?
The IUPAC name of diethyl (2E)-2-(ethoxymethylidene)-3-oxobutanedioate (CID 3034834) is diethyl (2E)-2-(ethoxymethylidene)-3-oxobutanedioate.
What is the SMILES notation for diethyl (2E)-2-(ethoxymethylidene)-3-oxobutanedioate?
The canonical SMILES for diethyl (2E)-2-(ethoxymethylidene)-3-oxobutanedioate is CCO/C=C(/C(=O)OCC)C(=O)C(=O)OCC.
What is the InChIKey of diethyl (2E)-2-(ethoxymethylidene)-3-oxobutanedioate?
The InChIKey is UZVPVDDPMTWWED-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-15-7-8(10(13)16-5-2)9(12)11(14)17-6-3/h7H,4-6H2,1-3H3/b8-7+.
What are the key properties of diethyl (2E)-2-(ethoxymethylidene)-3-oxobutanedioate?
diethyl (2E)-2-(ethoxymethylidene)-3-oxobutanedioate has a molecular weight of 244.24 g/mol, XLogP of 0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E)-2-(ethoxymethylidene)-3-oxobutanedioate is sourced from PubChem (CID 3034834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).