dodecyl thiophene-2-carboxylate

C17H28O2S — CID 573797

IUPACdodecyl thiophene-2-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cccs1
InChIInChI=1S/C17H28O2S/c1-2-3-4-5-6-7-8-9-10-11-14-19-17(18)16-13-12-15-20-16/h12-13,15H,2-11,14H2,1H3
InChIKeyPYZDYCGDZMYSJQ-UHFFFAOYSA-N
MW296.48 g/mol
LogP5.83
Rot. Bonds12

About dodecyl thiophene-2-carboxylate

dodecyl thiophene-2-carboxylate (PubChem CID 573797) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is dodecyl thiophene-2-carboxylate.

Molecular Properties

Compound Namedodecyl thiophene-2-carboxylate
PubChem CID573797
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Namedodecyl thiophene-2-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cccs1
InChIInChI=1S/C17H28O2S/c1-2-3-4-5-6-7-8-9-10-11-14-19-17(18)16-13-12-15-20-16/h12-13,15H,2-11,14H2,1H3
InChIKeyPYZDYCGDZMYSJQ-UHFFFAOYSA-N
XLogP5.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 dodecyl thiophene-2-carboxylate?
The IUPAC name of dodecyl thiophene-2-carboxylate (CID 573797) is dodecyl thiophene-2-carboxylate.
What is the SMILES notation for dodecyl thiophene-2-carboxylate?
The canonical SMILES for dodecyl thiophene-2-carboxylate is CCCCCCCCCCCCOC(=O)c1cccs1.
What is the InChIKey of dodecyl thiophene-2-carboxylate?
The InChIKey is PYZDYCGDZMYSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-2-3-4-5-6-7-8-9-10-11-14-19-17(18)16-13-12-15-20-16/h12-13,15H,2-11,14H2,1H3.
What are the key properties of dodecyl thiophene-2-carboxylate?
dodecyl thiophene-2-carboxylate has a molecular weight of 296.48 g/mol, XLogP of 5.83, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl thiophene-2-carboxylate is sourced from PubChem (CID 573797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).