3-thiophen-2-ylprop-2-enyl 3-oxobutanoate

C11H12O3S — CID 54311727

IUPAC3-thiophen-2-ylprop-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=Cc1cccs1
InChIInChI=1S/C11H12O3S/c1-9(12)8-11(13)14-6-2-4-10-5-3-7-15-10/h2-5,7H,6,8H2,1H3
InChIKeySLJGGKNYJPPXJM-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.28
Rot. Bonds5

About 3-thiophen-2-ylprop-2-enyl 3-oxobutanoate

3-thiophen-2-ylprop-2-enyl 3-oxobutanoate (PubChem CID 54311727) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-thiophen-2-ylprop-2-enyl 3-oxobutanoate.

Molecular Properties

Compound Name3-thiophen-2-ylprop-2-enyl 3-oxobutanoate
PubChem CID54311727
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name3-thiophen-2-ylprop-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=Cc1cccs1
InChIInChI=1S/C11H12O3S/c1-9(12)8-11(13)14-6-2-4-10-5-3-7-15-10/h2-5,7H,6,8H2,1H3
InChIKeySLJGGKNYJPPXJM-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-ylprop-2-enyl 3-oxobutanoate?
The IUPAC name of 3-thiophen-2-ylprop-2-enyl 3-oxobutanoate (CID 54311727) is 3-thiophen-2-ylprop-2-enyl 3-oxobutanoate.
What is the SMILES notation for 3-thiophen-2-ylprop-2-enyl 3-oxobutanoate?
The canonical SMILES for 3-thiophen-2-ylprop-2-enyl 3-oxobutanoate is CC(=O)CC(=O)OCC=Cc1cccs1.
What is the InChIKey of 3-thiophen-2-ylprop-2-enyl 3-oxobutanoate?
The InChIKey is SLJGGKNYJPPXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-9(12)8-11(13)14-6-2-4-10-5-3-7-15-10/h2-5,7H,6,8H2,1H3.
What are the key properties of 3-thiophen-2-ylprop-2-enyl 3-oxobutanoate?
3-thiophen-2-ylprop-2-enyl 3-oxobutanoate has a molecular weight of 224.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-ylprop-2-enyl 3-oxobutanoate is sourced from PubChem (CID 54311727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).