2-oxo-3-(3-thiophen-2-ylprop-2-enyl)oxane-3-carboxylic acid

C13H14O4S — CID 138595279

IUPAC2-oxo-3-(3-thiophen-2-ylprop-2-enyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(CC=Cc2cccs2)CCCOC1=O
InChIInChI=1S/C13H14O4S/c14-11(15)13(7-3-8-17-12(13)16)6-1-4-10-5-2-9-18-10/h1-2,4-5,9H,3,6-8H2,(H,14,15)
InChIKeyJNDKFHMSDBQUAU-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.56
Rot. Bonds4

About 2-oxo-3-(3-thiophen-2-ylprop-2-enyl)oxane-3-carboxylic acid

2-oxo-3-(3-thiophen-2-ylprop-2-enyl)oxane-3-carboxylic acid (PubChem CID 138595279) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-oxo-3-(3-thiophen-2-ylprop-2-enyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-3-(3-thiophen-2-ylprop-2-enyl)oxane-3-carboxylic acid
PubChem CID138595279
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name2-oxo-3-(3-thiophen-2-ylprop-2-enyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(CC=Cc2cccs2)CCCOC1=O
InChIInChI=1S/C13H14O4S/c14-11(15)13(7-3-8-17-12(13)16)6-1-4-10-5-2-9-18-10/h1-2,4-5,9H,3,6-8H2,(H,14,15)
InChIKeyJNDKFHMSDBQUAU-UHFFFAOYSA-N
XLogP2.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
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 2-oxo-3-(3-thiophen-2-ylprop-2-enyl)oxane-3-carboxylic acid?
The IUPAC name of 2-oxo-3-(3-thiophen-2-ylprop-2-enyl)oxane-3-carboxylic acid (CID 138595279) is 2-oxo-3-(3-thiophen-2-ylprop-2-enyl)oxane-3-carboxylic acid.
What is the SMILES notation for 2-oxo-3-(3-thiophen-2-ylprop-2-enyl)oxane-3-carboxylic acid?
The canonical SMILES for 2-oxo-3-(3-thiophen-2-ylprop-2-enyl)oxane-3-carboxylic acid is O=C(O)C1(CC=Cc2cccs2)CCCOC1=O.
What is the InChIKey of 2-oxo-3-(3-thiophen-2-ylprop-2-enyl)oxane-3-carboxylic acid?
The InChIKey is JNDKFHMSDBQUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c14-11(15)13(7-3-8-17-12(13)16)6-1-4-10-5-2-9-18-10/h1-2,4-5,9H,3,6-8H2,(H,14,15).
What are the key properties of 2-oxo-3-(3-thiophen-2-ylprop-2-enyl)oxane-3-carboxylic acid?
2-oxo-3-(3-thiophen-2-ylprop-2-enyl)oxane-3-carboxylic acid has a molecular weight of 266.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(3-thiophen-2-ylprop-2-enyl)oxane-3-carboxylic acid is sourced from PubChem (CID 138595279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).