5-oxo-5-(4-thiophen-2-ylbutoxy)pentanoic acid

C13H18O4S — CID 2195172

IUPAC5-oxo-5-(4-thiophen-2-ylbutoxy)pentanoic acid
SMILESO=C(O)CCCC(=O)OCCCCc1cccs1
InChIInChI=1S/C13H18O4S/c14-12(15)7-3-8-13(16)17-9-2-1-5-11-6-4-10-18-11/h4,6,10H,1-3,5,7-9H2,(H,14,15)
InChIKeySLLBJPODWZUPEE-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.87
Rot. Bonds9

About 5-oxo-5-(4-thiophen-2-ylbutoxy)pentanoic acid

5-oxo-5-(4-thiophen-2-ylbutoxy)pentanoic acid (PubChem CID 2195172) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 5-oxo-5-(4-thiophen-2-ylbutoxy)pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-(4-thiophen-2-ylbutoxy)pentanoic acid
PubChem CID2195172
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name5-oxo-5-(4-thiophen-2-ylbutoxy)pentanoic acid
SMILESO=C(O)CCCC(=O)OCCCCc1cccs1
InChIInChI=1S/C13H18O4S/c14-12(15)7-3-8-13(16)17-9-2-1-5-11-6-4-10-18-11/h4,6,10H,1-3,5,7-9H2,(H,14,15)
InChIKeySLLBJPODWZUPEE-UHFFFAOYSA-N
XLogP2.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-(4-thiophen-2-ylbutoxy)pentanoic acid?
The IUPAC name of 5-oxo-5-(4-thiophen-2-ylbutoxy)pentanoic acid (CID 2195172) is 5-oxo-5-(4-thiophen-2-ylbutoxy)pentanoic acid.
What is the SMILES notation for 5-oxo-5-(4-thiophen-2-ylbutoxy)pentanoic acid?
The canonical SMILES for 5-oxo-5-(4-thiophen-2-ylbutoxy)pentanoic acid is O=C(O)CCCC(=O)OCCCCc1cccs1.
What is the InChIKey of 5-oxo-5-(4-thiophen-2-ylbutoxy)pentanoic acid?
The InChIKey is SLLBJPODWZUPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c14-12(15)7-3-8-13(16)17-9-2-1-5-11-6-4-10-18-11/h4,6,10H,1-3,5,7-9H2,(H,14,15).
What are the key properties of 5-oxo-5-(4-thiophen-2-ylbutoxy)pentanoic acid?
5-oxo-5-(4-thiophen-2-ylbutoxy)pentanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-(4-thiophen-2-ylbutoxy)pentanoic acid is sourced from PubChem (CID 2195172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).