4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate

C58H70O24 — CID 132916282

IUPAC4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
SMILESCCOC(=O)C#CC(=O)OCCCCCCOC(=O)C#CC(=O)OCCCCCCOC(=O)C#CC(=O)OCCCCCCOC(=O)C#CC(=O)OCCCCCCOC(=O)C#CC(=O)OCCCCCCOC(=O)C#CC(=O)OCC
InChIInChI=1S/C58H70O24/c1-3-71-47(59)25-27-49(61)73-37-15-5-7-17-39-75-51(63)29-31-53(65)77-41-19-9-11-21-43-79-55(67)33-35-57(69)81-45-23-13-14-24-46-82-58(70)36-34-56(68)80-44-22-12-10-20-42-78-54(66)32-30-52(64)76-40-18-8-6-16-38-74-50(62)28-26-48(60)72-4-2/h3-24,37-46H2,1-2H3
InChIKeyGSEBVTDKPXOZPP-UHFFFAOYSA-N
MW1151.17 g/mol
LogP3.37
Rot. Bonds37

About 4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate

4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate (PubChem CID 132916282) has the molecular formula C58H70O24 and a molecular weight of 1151.17 g/mol. Its IUPAC name is 4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate.

Molecular Properties

Compound Name4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
PubChem CID132916282
Molecular FormulaC58H70O24
Molecular Weight1151.17 g/mol
Exact Mass1150.43
IUPAC Name4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
SMILESCCOC(=O)C#CC(=O)OCCCCCCOC(=O)C#CC(=O)OCCCCCCOC(=O)C#CC(=O)OCCCCCCOC(=O)C#CC(=O)OCCCCCCOC(=O)C#CC(=O)OCCCCCCOC(=O)C#CC(=O)OCC
InChIInChI=1S/C58H70O24/c1-3-71-47(59)25-27-49(61)73-37-15-5-7-17-39-75-51(63)29-31-53(65)77-41-19-9-11-21-43-79-55(67)33-35-57(69)81-45-23-13-14-24-46-82-58(70)36-34-56(68)80-44-22-12-10-20-42-78-54(66)32-30-52(64)76-40-18-8-6-16-38-74-50(62)28-26-48(60)72-4-2/h3-24,37-46H2,1-2H3
InChIKeyGSEBVTDKPXOZPP-UHFFFAOYSA-N
XLogP3.37
TPSA315.60 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds37
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.17
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate?
The IUPAC name of 4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate (CID 132916282) is 4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate.
What is the SMILES notation for 4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate?
The canonical SMILES for 4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate is CCOC(=O)C#CC(=O)OCCCCCCOC(=O)C#CC(=O)OCCCCCCOC(=O)C#CC(=O)OCCCCCCOC(=O)C#CC(=O)OCCCCCCOC(=O)C#CC(=O)OCCCCCCOC(=O)C#CC(=O)OCC.
What is the InChIKey of 4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate?
The InChIKey is GSEBVTDKPXOZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70O24/c1-3-71-47(59)25-27-49(61)73-37-15-5-7-17-39-75-51(63)29-31-53(65)77-41-19-9-11-21-43-79-55(67)33-35-57(69)81-45-23-13-14-24-46-82-58(70)36-34-56(68)80-44-22-12-10-20-42-78-54(66)32-30-52(64)76-40-18-8-6-16-38-74-50(62)28-26-48(60)72-4-2/h3-24,37-46H2,1-2H3.
What are the key properties of 4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate?
4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate has a molecular weight of 1151.17 g/mol, XLogP of 3.37, 37 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate is sourced from PubChem (CID 132916282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).