[(2E)-2-ethenylpenta-2,4-dienyl] 5-formylthiophene-2-carboxylate

C13H12O3S — CID 176673554

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] 5-formylthiophene-2-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)c1ccc(C=O)s1
InChIInChI=1S/C13H12O3S/c1-3-5-10(4-2)9-16-13(15)12-7-6-11(8-14)17-12/h3-8H,1-2,9H2/b10-5+
InChIKeyWAMNRKXDXCCJIL-BJMVGYQFSA-N
MW248.30 g/mol
LogP3.02
Rot. Bonds6

About [(2E)-2-ethenylpenta-2,4-dienyl] 5-formylthiophene-2-carboxylate

[(2E)-2-ethenylpenta-2,4-dienyl] 5-formylthiophene-2-carboxylate (PubChem CID 176673554) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] 5-formylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] 5-formylthiophene-2-carboxylate
PubChem CID176673554
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] 5-formylthiophene-2-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)c1ccc(C=O)s1
InChIInChI=1S/C13H12O3S/c1-3-5-10(4-2)9-16-13(15)12-7-6-11(8-14)17-12/h3-8H,1-2,9H2/b10-5+
InChIKeyWAMNRKXDXCCJIL-BJMVGYQFSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 5-formylthiophene-2-carboxylate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 5-formylthiophene-2-carboxylate (CID 176673554) is [(2E)-2-ethenylpenta-2,4-dienyl] 5-formylthiophene-2-carboxylate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] 5-formylthiophene-2-carboxylate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] 5-formylthiophene-2-carboxylate is C=C/C=C(\C=C)COC(=O)c1ccc(C=O)s1.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] 5-formylthiophene-2-carboxylate?
The InChIKey is WAMNRKXDXCCJIL-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H12O3S/c1-3-5-10(4-2)9-16-13(15)12-7-6-11(8-14)17-12/h3-8H,1-2,9H2/b10-5+.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] 5-formylthiophene-2-carboxylate?
[(2E)-2-ethenylpenta-2,4-dienyl] 5-formylthiophene-2-carboxylate has a molecular weight of 248.30 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] 5-formylthiophene-2-carboxylate is sourced from PubChem (CID 176673554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).