diethyl 2-[(E)-but-2-enylidene]propanedioate

C11H16O4 — CID 6052551

IUPACdiethyl 2-[(E)-but-2-enylidene]propanedioate
SMILESC/C=C/C=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H16O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h4,7-8H,5-6H2,1-3H3/b7-4+
InChIKeyGZOCBLHSKQXUJV-QPJJXVBHSA-N
MW212.25 g/mol
LogP1.62
Rot. Bonds5

About diethyl 2-[(E)-but-2-enylidene]propanedioate

diethyl 2-[(E)-but-2-enylidene]propanedioate (PubChem CID 6052551) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is diethyl 2-[(E)-but-2-enylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-but-2-enylidene]propanedioate
PubChem CID6052551
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Namediethyl 2-[(E)-but-2-enylidene]propanedioate
SMILESC/C=C/C=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H16O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h4,7-8H,5-6H2,1-3H3/b7-4+
InChIKeyGZOCBLHSKQXUJV-QPJJXVBHSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-but-2-enylidene]propanedioate?
The IUPAC name of diethyl 2-[(E)-but-2-enylidene]propanedioate (CID 6052551) is diethyl 2-[(E)-but-2-enylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-but-2-enylidene]propanedioate?
The canonical SMILES for diethyl 2-[(E)-but-2-enylidene]propanedioate is C/C=C/C=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-but-2-enylidene]propanedioate?
The InChIKey is GZOCBLHSKQXUJV-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h4,7-8H,5-6H2,1-3H3/b7-4+.
What are the key properties of diethyl 2-[(E)-but-2-enylidene]propanedioate?
diethyl 2-[(E)-but-2-enylidene]propanedioate has a molecular weight of 212.25 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-but-2-enylidene]propanedioate is sourced from PubChem (CID 6052551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).