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

C18H22O2S — CID 25259040

IUPAC5-(4-heptylphenyl)thiophene-2-carboxylic acid
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C18H22O2S/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16-12-13-17(21-16)18(19)20/h8-13H,2-7H2,1H3,(H,19,20)
InChIKeyQEVYTTGHNLVKGN-UHFFFAOYSA-N
MW302.44 g/mol
LogP5.63
Rot. Bonds8

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

5-(4-heptylphenyl)thiophene-2-carboxylic acid (PubChem CID 25259040) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 5-(4-heptylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-heptylphenyl)thiophene-2-carboxylic acid
PubChem CID25259040
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name5-(4-heptylphenyl)thiophene-2-carboxylic acid
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C18H22O2S/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16-12-13-17(21-16)18(19)20/h8-13H,2-7H2,1H3,(H,19,20)
InChIKeyQEVYTTGHNLVKGN-UHFFFAOYSA-N
XLogP5.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.44
LogP ≤ 55.63
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-heptylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-heptylphenyl)thiophene-2-carboxylic acid (CID 25259040) is 5-(4-heptylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-heptylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-heptylphenyl)thiophene-2-carboxylic acid is CCCCCCCc1ccc(-c2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-(4-heptylphenyl)thiophene-2-carboxylic acid?
The InChIKey is QEVYTTGHNLVKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16-12-13-17(21-16)18(19)20/h8-13H,2-7H2,1H3,(H,19,20).
What are the key properties of 5-(4-heptylphenyl)thiophene-2-carboxylic acid?
5-(4-heptylphenyl)thiophene-2-carboxylic acid has a molecular weight of 302.44 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-heptylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 25259040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).