4-oxo-4-[5-(3-oxoprop-1-enyl)thiophen-2-yl]butanoic acid

C11H10O4S — CID 169459813

IUPAC4-oxo-4-[5-(3-oxoprop-1-enyl)thiophen-2-yl]butanoic acid
SMILESO=CC=Cc1ccc(C(=O)CCC(=O)O)s1
InChIInChI=1S/C11H10O4S/c12-7-1-2-8-3-5-10(16-8)9(13)4-6-11(14)15/h1-3,5,7H,4,6H2,(H,14,15)
InChIKeyQEZHAWNRMFJCDT-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.01
Rot. Bonds6

About 4-oxo-4-[5-(3-oxoprop-1-enyl)thiophen-2-yl]butanoic acid

4-oxo-4-[5-(3-oxoprop-1-enyl)thiophen-2-yl]butanoic acid (PubChem CID 169459813) has the molecular formula C11H10O4S and a molecular weight of 238.26 g/mol. Its IUPAC name is 4-oxo-4-[5-(3-oxoprop-1-enyl)thiophen-2-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[5-(3-oxoprop-1-enyl)thiophen-2-yl]butanoic acid
PubChem CID169459813
Molecular FormulaC11H10O4S
Molecular Weight238.26 g/mol
Exact Mass238.03
IUPAC Name4-oxo-4-[5-(3-oxoprop-1-enyl)thiophen-2-yl]butanoic acid
SMILESO=CC=Cc1ccc(C(=O)CCC(=O)O)s1
InChIInChI=1S/C11H10O4S/c12-7-1-2-8-3-5-10(16-8)9(13)4-6-11(14)15/h1-3,5,7H,4,6H2,(H,14,15)
InChIKeyQEZHAWNRMFJCDT-UHFFFAOYSA-N
XLogP2.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[5-(3-oxoprop-1-enyl)thiophen-2-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[5-(3-oxoprop-1-enyl)thiophen-2-yl]butanoic acid (CID 169459813) is 4-oxo-4-[5-(3-oxoprop-1-enyl)thiophen-2-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[5-(3-oxoprop-1-enyl)thiophen-2-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[5-(3-oxoprop-1-enyl)thiophen-2-yl]butanoic acid is O=CC=Cc1ccc(C(=O)CCC(=O)O)s1.
What is the InChIKey of 4-oxo-4-[5-(3-oxoprop-1-enyl)thiophen-2-yl]butanoic acid?
The InChIKey is QEZHAWNRMFJCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4S/c12-7-1-2-8-3-5-10(16-8)9(13)4-6-11(14)15/h1-3,5,7H,4,6H2,(H,14,15).
What are the key properties of 4-oxo-4-[5-(3-oxoprop-1-enyl)thiophen-2-yl]butanoic acid?
4-oxo-4-[5-(3-oxoprop-1-enyl)thiophen-2-yl]butanoic acid has a molecular weight of 238.26 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[5-(3-oxoprop-1-enyl)thiophen-2-yl]butanoic acid is sourced from PubChem (CID 169459813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).