bis[2-[2-[2-[2-[2-[2-[2-[5-[2-(2-hydroperoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate

C54H96Br2O26 — CID 146249208

IUPACbis[2-[2-[2-[2-[2-[2-[2-[5-[2-(2-hydroperoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate
SMILESO=C(OCCOCCOCCOCCOCCOCCOCCOCCCCCOCCOCCOO)c1cc(Br)c(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCCCCOCCOCCOO)cc1Br
InChIInChI=1S/C54H96Br2O26/c55-51-48-50(54(58)80-44-40-76-38-36-74-34-32-72-30-28-70-26-24-68-22-20-66-16-12-62-8-4-2-6-10-64-14-18-78-42-46-82-60)52(56)47-49(51)53(57)79-43-39-75-37-35-73-33-31-71-29-27-69-25-23-67-21-19-65-15-11-61-7-3-1-5-9-63-13-17-77-41-45-81-59/h47-48,59-60H,1-46H2
InChIKeyYHBDUKQBHHKYAY-UHFFFAOYSA-N
MW1321.14 g/mol
LogP5.14
Rot. Bonds68

About bis[2-[2-[2-[2-[2-[2-[2-[5-[2-(2-hydroperoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate

bis[2-[2-[2-[2-[2-[2-[2-[5-[2-(2-hydroperoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate (PubChem CID 146249208) has the molecular formula C54H96Br2O26 and a molecular weight of 1321.14 g/mol. Its IUPAC name is bis[2-[2-[2-[2-[2-[2-[2-[5-[2-(2-hydroperoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2-[2-[2-[2-[2-[2-[2-[5-[2-(2-hydroperoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate
PubChem CID146249208
Molecular FormulaC54H96Br2O26
Molecular Weight1321.14 g/mol
Exact Mass1318.46
IUPAC Namebis[2-[2-[2-[2-[2-[2-[2-[5-[2-(2-hydroperoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate
SMILESO=C(OCCOCCOCCOCCOCCOCCOCCOCCCCCOCCOCCOO)c1cc(Br)c(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCCCCOCCOCCOO)cc1Br
InChIInChI=1S/C54H96Br2O26/c55-51-48-50(54(58)80-44-40-76-38-36-74-34-32-72-30-28-70-26-24-68-22-20-66-16-12-62-8-4-2-6-10-64-14-18-78-42-46-82-60)52(56)47-49(51)53(57)79-43-39-75-37-35-73-33-31-71-29-27-69-25-23-67-21-19-65-15-11-61-7-3-1-5-9-63-13-17-77-41-45-81-59/h47-48,59-60H,1-46H2
InChIKeyYHBDUKQBHHKYAY-UHFFFAOYSA-N
XLogP5.14
TPSA277.66 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds68
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.14
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze bis[2-[2-[2-[2-[2-[2-[2-[5-[2-(2-hydroperoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate with MolForge

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Related Compounds

bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate
CID 58473536
bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate
CID 118856982
heptyl 5-amino-2-bromo-4-fluorobenzoate
CID 63447062
2-propoxyethyl 5-amino-2-bromobenzoate
CID 63686907
2-ethoxyethyl 2-bromo-4-fluorobenzoate
CID 78832548
dodecyl 2,3,4,5-tetrabromobenzoate
CID 54337990
2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate
CID 103178661
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838
2-nonoxyethyl 2-methylbenzoate
CID 140608638
2-hexoxyethyl 2-propylbenzoate
CID 140608686
2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate
CID 103179344
3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815800

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-[2-[2-[2-[2-[2-[5-[2-(2-hydroperoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate?
The IUPAC name of bis[2-[2-[2-[2-[2-[2-[2-[5-[2-(2-hydroperoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate (CID 146249208) is bis[2-[2-[2-[2-[2-[2-[2-[5-[2-(2-hydroperoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate.
What is the SMILES notation for bis[2-[2-[2-[2-[2-[2-[2-[5-[2-(2-hydroperoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate?
The canonical SMILES for bis[2-[2-[2-[2-[2-[2-[2-[5-[2-(2-hydroperoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate is O=C(OCCOCCOCCOCCOCCOCCOCCOCCCCCOCCOCCOO)c1cc(Br)c(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCCCCOCCOCCOO)cc1Br.
What is the InChIKey of bis[2-[2-[2-[2-[2-[2-[2-[5-[2-(2-hydroperoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate?
The InChIKey is YHBDUKQBHHKYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H96Br2O26/c55-51-48-50(54(58)80-44-40-76-38-36-74-34-32-72-30-28-70-26-24-68-22-20-66-16-12-62-8-4-2-6-10-64-14-18-78-42-46-82-60)52(56)47-49(51)53(57)79-43-39-75-37-35-73-33-31-71-29-27-69-25-23-67-21-19-65-15-11-61-7-3-1-5-9-63-13-17-77-41-45-81-59/h47-48,59-60H,1-46H2.
What are the key properties of bis[2-[2-[2-[2-[2-[2-[2-[5-[2-(2-hydroperoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate?
bis[2-[2-[2-[2-[2-[2-[2-[5-[2-(2-hydroperoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate has a molecular weight of 1321.14 g/mol, XLogP of 5.14, 68 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-[2-[2-[2-[2-[2-[5-[2-(2-hydroperoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate is sourced from PubChem (CID 146249208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).