5-(4-octylphenyl)thiophene-2-carboxylic acid

C19H24O2S — CID 25259262

IUPAC5-(4-octylphenyl)thiophene-2-carboxylic acid
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C19H24O2S/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)17-13-14-18(22-17)19(20)21/h9-14H,2-8H2,1H3,(H,20,21)
InChIKeyQVBBOYJFBDQZLT-UHFFFAOYSA-N
MW316.47 g/mol
LogP6.02
Rot. Bonds9

About 5-(4-octylphenyl)thiophene-2-carboxylic acid

5-(4-octylphenyl)thiophene-2-carboxylic acid (PubChem CID 25259262) has the molecular formula C19H24O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is 5-(4-octylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-octylphenyl)thiophene-2-carboxylic acid
PubChem CID25259262
Molecular FormulaC19H24O2S
Molecular Weight316.47 g/mol
Exact Mass316.15
IUPAC Name5-(4-octylphenyl)thiophene-2-carboxylic acid
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C19H24O2S/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)17-13-14-18(22-17)19(20)21/h9-14H,2-8H2,1H3,(H,20,21)
InChIKeyQVBBOYJFBDQZLT-UHFFFAOYSA-N
XLogP6.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.47
LogP ≤ 56.02
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-(4-octylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-octylphenyl)thiophene-2-carboxylic acid (CID 25259262) is 5-(4-octylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-octylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-octylphenyl)thiophene-2-carboxylic acid is CCCCCCCCc1ccc(-c2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-(4-octylphenyl)thiophene-2-carboxylic acid?
The InChIKey is QVBBOYJFBDQZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2S/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)17-13-14-18(22-17)19(20)21/h9-14H,2-8H2,1H3,(H,20,21).
What are the key properties of 5-(4-octylphenyl)thiophene-2-carboxylic acid?
5-(4-octylphenyl)thiophene-2-carboxylic acid has a molecular weight of 316.47 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-octylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 25259262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).