tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] borate

C21H45BO12 — CID 14402222

IUPACtris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] borate
SMILESCOCCOCCOCCOB(OCCOCCOCCOC)OCCOCCOCCOC
InChIInChI=1S/C21H45BO12/c1-23-4-7-26-10-13-29-16-19-32-22(33-20-17-30-14-11-27-8-5-24-2)34-21-18-31-15-12-28-9-6-25-3/h4-21H2,1-3H3
InChIKeyBYRJZJXBVKUYFH-UHFFFAOYSA-N
MW500.39 g/mol
LogP0.06
Rot. Bonds30

About tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] borate

tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] borate (PubChem CID 14402222) has the molecular formula C21H45BO12 and a molecular weight of 500.39 g/mol. Its IUPAC name is tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] borate.

Molecular Properties

Compound Nametris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] borate
PubChem CID14402222
Molecular FormulaC21H45BO12
Molecular Weight500.39 g/mol
Exact Mass500.30
IUPAC Nametris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] borate
SMILESCOCCOCCOCCOB(OCCOCCOCCOC)OCCOCCOCCOC
InChIInChI=1S/C21H45BO12/c1-23-4-7-26-10-13-29-16-19-32-22(33-20-17-30-14-11-27-8-5-24-2)34-21-18-31-15-12-28-9-6-25-3/h4-21H2,1-3H3
InChIKeyBYRJZJXBVKUYFH-UHFFFAOYSA-N
XLogP0.06
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.39
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] borate?
The IUPAC name of tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] borate (CID 14402222) is tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] borate.
What is the SMILES notation for tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] borate?
The canonical SMILES for tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] borate is COCCOCCOCCOB(OCCOCCOCCOC)OCCOCCOCCOC.
What is the InChIKey of tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] borate?
The InChIKey is BYRJZJXBVKUYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45BO12/c1-23-4-7-26-10-13-29-16-19-32-22(33-20-17-30-14-11-27-8-5-24-2)34-21-18-31-15-12-28-9-6-25-3/h4-21H2,1-3H3.
What are the key properties of tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] borate?
tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] borate has a molecular weight of 500.39 g/mol, XLogP of 0.06, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] borate is sourced from PubChem (CID 14402222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).