tris(2-ethylhexyl) borate

C24H51BO3 — CID 17177

IUPACtris(2-ethylhexyl) borate
SMILESCCCCC(CC)COB(OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C24H51BO3/c1-7-13-16-22(10-4)19-26-25(27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3
InChIKeyDLVYHYUFIXLWKV-UHFFFAOYSA-N
MW398.48 g/mol
LogP7.67
Rot. Bonds21

About tris(2-ethylhexyl) borate

tris(2-ethylhexyl) borate (PubChem CID 17177) has the molecular formula C24H51BO3 and a molecular weight of 398.48 g/mol. Its IUPAC name is tris(2-ethylhexyl) borate.

Molecular Properties

Compound Nametris(2-ethylhexyl) borate
PubChem CID17177
Molecular FormulaC24H51BO3
Molecular Weight398.48 g/mol
Exact Mass398.39
IUPAC Nametris(2-ethylhexyl) borate
SMILESCCCCC(CC)COB(OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C24H51BO3/c1-7-13-16-22(10-4)19-26-25(27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3
InChIKeyDLVYHYUFIXLWKV-UHFFFAOYSA-N
XLogP7.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(2-ethylhexyl) borate?
The IUPAC name of tris(2-ethylhexyl) borate (CID 17177) is tris(2-ethylhexyl) borate.
What is the SMILES notation for tris(2-ethylhexyl) borate?
The canonical SMILES for tris(2-ethylhexyl) borate is CCCCC(CC)COB(OCC(CC)CCCC)OCC(CC)CCCC.
What is the InChIKey of tris(2-ethylhexyl) borate?
The InChIKey is DLVYHYUFIXLWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51BO3/c1-7-13-16-22(10-4)19-26-25(27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3.
What are the key properties of tris(2-ethylhexyl) borate?
tris(2-ethylhexyl) borate has a molecular weight of 398.48 g/mol, XLogP of 7.67, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-ethylhexyl) borate is sourced from PubChem (CID 17177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).