5-octylthiophene-2-carboxylic acid

C13H20O2S — CID 13128271

IUPAC5-octylthiophene-2-carboxylic acid
SMILESCCCCCCCCc1ccc(C(=O)O)s1
InChIInChI=1S/C13H20O2S/c1-2-3-4-5-6-7-8-11-9-10-12(16-11)13(14)15/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyHFOJSRSUALRGKG-UHFFFAOYSA-N
MW240.37 g/mol
LogP4.35
Rot. Bonds8

About 5-octylthiophene-2-carboxylic acid

5-octylthiophene-2-carboxylic acid (PubChem CID 13128271) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 5-octylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-octylthiophene-2-carboxylic acid
PubChem CID13128271
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name5-octylthiophene-2-carboxylic acid
SMILESCCCCCCCCc1ccc(C(=O)O)s1
InChIInChI=1S/C13H20O2S/c1-2-3-4-5-6-7-8-11-9-10-12(16-11)13(14)15/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyHFOJSRSUALRGKG-UHFFFAOYSA-N
XLogP4.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-octylthiophene-2-carboxylic acid?
The IUPAC name of 5-octylthiophene-2-carboxylic acid (CID 13128271) is 5-octylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-octylthiophene-2-carboxylic acid?
The canonical SMILES for 5-octylthiophene-2-carboxylic acid is CCCCCCCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-octylthiophene-2-carboxylic acid?
The InChIKey is HFOJSRSUALRGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-2-3-4-5-6-7-8-11-9-10-12(16-11)13(14)15/h9-10H,2-8H2,1H3,(H,14,15).
What are the key properties of 5-octylthiophene-2-carboxylic acid?
5-octylthiophene-2-carboxylic acid has a molecular weight of 240.37 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octylthiophene-2-carboxylic acid is sourced from PubChem (CID 13128271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).