4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate

C53H92O28 — CID 88853370

IUPAC4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate
SMILESCCOCCOCCOCCOC(=O)CCC(=O)OCC(COC(=O)CCC(=O)OCCOCCOCCOCC)(COC(=O)CCC(=O)OCCOCCOCCOCC)COC(=O)CCC(=O)OCCOCCOCCOCC
InChIInChI=1S/C53H92O28/c1-5-62-17-21-66-25-29-70-33-37-74-45(54)9-13-49(58)78-41-53(42-79-50(59)14-10-46(55)75-38-34-71-30-26-67-22-18-63-6-2,43-80-51(60)15-11-47(56)76-39-35-72-31-27-68-23-19-64-7-3)44-81-52(61)16-12-48(57)77-40-36-73-32-28-69-24-20-65-8-4/h5-44H2,1-4H3
InChIKeyZLABYJGUGSKQLG-UHFFFAOYSA-N
MW1177.29 g/mol
LogP1.72
Rot. Bonds60

About 4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate

4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate (PubChem CID 88853370) has the molecular formula C53H92O28 and a molecular weight of 1177.29 g/mol. Its IUPAC name is 4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate.

Molecular Properties

Compound Name4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate
PubChem CID88853370
Molecular FormulaC53H92O28
Molecular Weight1177.29 g/mol
Exact Mass1176.58
IUPAC Name4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate
SMILESCCOCCOCCOCCOC(=O)CCC(=O)OCC(COC(=O)CCC(=O)OCCOCCOCCOCC)(COC(=O)CCC(=O)OCCOCCOCCOCC)COC(=O)CCC(=O)OCCOCCOCCOCC
InChIInChI=1S/C53H92O28/c1-5-62-17-21-66-25-29-70-33-37-74-45(54)9-13-49(58)78-41-53(42-79-50(59)14-10-46(55)75-38-34-71-30-26-67-22-18-63-6-2,43-80-51(60)15-11-47(56)76-39-35-72-31-27-68-23-19-64-7-3)44-81-52(61)16-12-48(57)77-40-36-73-32-28-69-24-20-65-8-4/h5-44H2,1-4H3
InChIKeyZLABYJGUGSKQLG-UHFFFAOYSA-N
XLogP1.72
TPSA321.16 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds60
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate with MolForge

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Related Compounds

2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate
CID 126605357
2-ethoxyethyl 4-oxopentanoate
CID 22556205
[2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 58426016
4-[2-(3-ethoxypropoxy)ethoxy]-4-oxobutanoic acid
CID 58559856
bis[2-(2-ethoxyethoxy)ethyl] propanedioate
CID 164851647
2-[2-(2-ethoxyethoxy)ethoxy]ethyl hexadecanoate
CID 150033358
2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate
CID 87788942
4-O-(2-ethoxyethyl) 1-O-octyl butanedioate
CID 91701867
bis(3-ethoxypropyl) butanedioate
CID 101278689
[2,2-bis(ethoxymethyl)-3-[6-(2-hydroxyacetyl)oxyhexanoyloxy]propyl] 6-(2-hydroxyacetyl)oxyhexanoate
CID 87846797
6-(2-ethoxyethoxy)-6-oxohexanoic acid
CID 22169586
2-ethoxyethyl 3-(tert-butylamino)propanoate
CID 61277005

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate?
The IUPAC name of 4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate (CID 88853370) is 4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate.
What is the SMILES notation for 4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate?
The canonical SMILES for 4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate is CCOCCOCCOCCOC(=O)CCC(=O)OCC(COC(=O)CCC(=O)OCCOCCOCCOCC)(COC(=O)CCC(=O)OCCOCCOCCOCC)COC(=O)CCC(=O)OCCOCCOCCOCC.
What is the InChIKey of 4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate?
The InChIKey is ZLABYJGUGSKQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H92O28/c1-5-62-17-21-66-25-29-70-33-37-74-45(54)9-13-49(58)78-41-53(42-79-50(59)14-10-46(55)75-38-34-71-30-26-67-22-18-63-6-2,43-80-51(60)15-11-47(56)76-39-35-72-31-27-68-23-19-64-7-3)44-81-52(61)16-12-48(57)77-40-36-73-32-28-69-24-20-65-8-4/h5-44H2,1-4H3.
What are the key properties of 4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate?
4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate has a molecular weight of 1177.29 g/mol, XLogP of 1.72, 60 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate is sourced from PubChem (CID 88853370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).