bis(2-ethoxyethyl) 3,4-dihydroxythiophene-2,5-dicarboxylate

C14H20O8S — CID 54738622

IUPACbis(2-ethoxyethyl) 3,4-dihydroxythiophene-2,5-dicarboxylate
SMILESCCOCCOC(=O)c1sc(C(=O)OCCOCC)c(O)c1O
InChIInChI=1S/C14H20O8S/c1-3-19-5-7-21-13(17)11-9(15)10(16)12(23-11)14(18)22-8-6-20-4-2/h15-16H,3-8H2,1-2H3
InChIKeyBOCQNVJKHLRMLV-UHFFFAOYSA-N
MW348.37 g/mol
LogP1.55
Rot. Bonds10

About bis(2-ethoxyethyl) 3,4-dihydroxythiophene-2,5-dicarboxylate

bis(2-ethoxyethyl) 3,4-dihydroxythiophene-2,5-dicarboxylate (PubChem CID 54738622) has the molecular formula C14H20O8S and a molecular weight of 348.37 g/mol. Its IUPAC name is bis(2-ethoxyethyl) 3,4-dihydroxythiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethoxyethyl) 3,4-dihydroxythiophene-2,5-dicarboxylate
PubChem CID54738622
Molecular FormulaC14H20O8S
Molecular Weight348.37 g/mol
Exact Mass348.09
IUPAC Namebis(2-ethoxyethyl) 3,4-dihydroxythiophene-2,5-dicarboxylate
SMILESCCOCCOC(=O)c1sc(C(=O)OCCOCC)c(O)c1O
InChIInChI=1S/C14H20O8S/c1-3-19-5-7-21-13(17)11-9(15)10(16)12(23-11)14(18)22-8-6-20-4-2/h15-16H,3-8H2,1-2H3
InChIKeyBOCQNVJKHLRMLV-UHFFFAOYSA-N
XLogP1.55
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethoxyethyl) 3,4-dihydroxythiophene-2,5-dicarboxylate?
The IUPAC name of bis(2-ethoxyethyl) 3,4-dihydroxythiophene-2,5-dicarboxylate (CID 54738622) is bis(2-ethoxyethyl) 3,4-dihydroxythiophene-2,5-dicarboxylate.
What is the SMILES notation for bis(2-ethoxyethyl) 3,4-dihydroxythiophene-2,5-dicarboxylate?
The canonical SMILES for bis(2-ethoxyethyl) 3,4-dihydroxythiophene-2,5-dicarboxylate is CCOCCOC(=O)c1sc(C(=O)OCCOCC)c(O)c1O.
What is the InChIKey of bis(2-ethoxyethyl) 3,4-dihydroxythiophene-2,5-dicarboxylate?
The InChIKey is BOCQNVJKHLRMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O8S/c1-3-19-5-7-21-13(17)11-9(15)10(16)12(23-11)14(18)22-8-6-20-4-2/h15-16H,3-8H2,1-2H3.
What are the key properties of bis(2-ethoxyethyl) 3,4-dihydroxythiophene-2,5-dicarboxylate?
bis(2-ethoxyethyl) 3,4-dihydroxythiophene-2,5-dicarboxylate has a molecular weight of 348.37 g/mol, XLogP of 1.55, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethoxyethyl) 3,4-dihydroxythiophene-2,5-dicarboxylate is sourced from PubChem (CID 54738622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).