2-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate

C49H52O21 — CID 156581272

IUPAC2-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCO
InChIInChI=1S/C49H52O21/c1-59-42(51)34-10-2-3-11-35(34)43(52)65-28-21-61-22-29-67-46(55)38-14-6-7-15-39(38)47(56)69-32-25-63-26-33-70-49(58)41-17-9-8-16-40(41)48(57)68-31-24-62-23-30-66-45(54)37-13-5-4-12-36(37)44(53)64-27-20-60-19-18-50/h2-17,50H,18-33H2,1H3
InChIKeySFEVSOJXOPZTLA-UHFFFAOYSA-N
MW976.93 g/mol
LogP3.73
Rot. Bonds31

About 2-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate

2-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 156581272) has the molecular formula C49H52O21 and a molecular weight of 976.93 g/mol. Its IUPAC name is 2-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
PubChem CID156581272
Molecular FormulaC49H52O21
Molecular Weight976.93 g/mol
Exact Mass976.30
IUPAC Name2-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCO
InChIInChI=1S/C49H52O21/c1-59-42(51)34-10-2-3-11-35(34)43(52)65-28-21-61-22-29-67-46(55)38-14-6-7-15-39(38)47(56)69-32-25-63-26-33-70-49(58)41-17-9-8-16-40(41)48(57)68-31-24-62-23-30-66-45(54)37-13-5-4-12-36(37)44(53)64-27-20-60-19-18-50/h2-17,50H,18-33H2,1H3
InChIKeySFEVSOJXOPZTLA-UHFFFAOYSA-N
XLogP3.73
TPSA267.55 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.93
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate (CID 156581272) is 2-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCO.
What is the InChIKey of 2-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The InChIKey is SFEVSOJXOPZTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52O21/c1-59-42(51)34-10-2-3-11-35(34)43(52)65-28-21-61-22-29-67-46(55)38-14-6-7-15-39(38)47(56)69-32-25-63-26-33-70-49(58)41-17-9-8-16-40(41)48(57)68-31-24-62-23-30-66-45(54)37-13-5-4-12-36(37)44(53)64-27-20-60-19-18-50/h2-17,50H,18-33H2,1H3.
What are the key properties of 2-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate?
2-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 976.93 g/mol, XLogP of 3.73, 31 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 156581272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).