diethyl 2-oxo-3-prop-2-enylbutanedioate

C11H16O5 — CID 3346377

IUPACdiethyl 2-oxo-3-prop-2-enylbutanedioate
SMILESC=CCC(C(=O)OCC)C(=O)C(=O)OCC
InChIInChI=1S/C11H16O5/c1-4-7-8(10(13)15-5-2)9(12)11(14)16-6-3/h4,8H,1,5-7H2,2-3H3
InChIKeyUTKAKMZUQACWNX-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.87
Rot. Bonds7

About diethyl 2-oxo-3-prop-2-enylbutanedioate

diethyl 2-oxo-3-prop-2-enylbutanedioate (PubChem CID 3346377) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is diethyl 2-oxo-3-prop-2-enylbutanedioate.

Molecular Properties

Compound Namediethyl 2-oxo-3-prop-2-enylbutanedioate
PubChem CID3346377
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namediethyl 2-oxo-3-prop-2-enylbutanedioate
SMILESC=CCC(C(=O)OCC)C(=O)C(=O)OCC
InChIInChI=1S/C11H16O5/c1-4-7-8(10(13)15-5-2)9(12)11(14)16-6-3/h4,8H,1,5-7H2,2-3H3
InChIKeyUTKAKMZUQACWNX-UHFFFAOYSA-N
XLogP0.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-oxo-3-prop-2-enylbutanedioate?
The IUPAC name of diethyl 2-oxo-3-prop-2-enylbutanedioate (CID 3346377) is diethyl 2-oxo-3-prop-2-enylbutanedioate.
What is the SMILES notation for diethyl 2-oxo-3-prop-2-enylbutanedioate?
The canonical SMILES for diethyl 2-oxo-3-prop-2-enylbutanedioate is C=CCC(C(=O)OCC)C(=O)C(=O)OCC.
What is the InChIKey of diethyl 2-oxo-3-prop-2-enylbutanedioate?
The InChIKey is UTKAKMZUQACWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-4-7-8(10(13)15-5-2)9(12)11(14)16-6-3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of diethyl 2-oxo-3-prop-2-enylbutanedioate?
diethyl 2-oxo-3-prop-2-enylbutanedioate has a molecular weight of 228.24 g/mol, XLogP of 0.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-oxo-3-prop-2-enylbutanedioate is sourced from PubChem (CID 3346377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).