tris(2-methylhexyl) borate

C21H45BO3 — CID 89239573

IUPACtris(2-methylhexyl) borate
SMILESCCCCC(C)COB(OCC(C)CCCC)OCC(C)CCCC
InChIInChI=1S/C21H45BO3/c1-7-10-13-19(4)16-23-22(24-17-20(5)14-11-8-2)25-18-21(6)15-12-9-3/h19-21H,7-18H2,1-6H3
InChIKeyTUXHRHRKPMYPCM-UHFFFAOYSA-N
MW356.40 g/mol
LogP6.50
Rot. Bonds18

About tris(2-methylhexyl) borate

tris(2-methylhexyl) borate (PubChem CID 89239573) has the molecular formula C21H45BO3 and a molecular weight of 356.40 g/mol. Its IUPAC name is tris(2-methylhexyl) borate.

Molecular Properties

Compound Nametris(2-methylhexyl) borate
PubChem CID89239573
Molecular FormulaC21H45BO3
Molecular Weight356.40 g/mol
Exact Mass356.35
IUPAC Nametris(2-methylhexyl) borate
SMILESCCCCC(C)COB(OCC(C)CCCC)OCC(C)CCCC
InChIInChI=1S/C21H45BO3/c1-7-10-13-19(4)16-23-22(24-17-20(5)14-11-8-2)25-18-21(6)15-12-9-3/h19-21H,7-18H2,1-6H3
InChIKeyTUXHRHRKPMYPCM-UHFFFAOYSA-N
XLogP6.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.40
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate
CID 99771036
tris(2-ethylheptyl) borate
CID 89239583
tris(2-propylheptyl) borate
CID 89239536
5,13,19-trimethylheptatriacontane
CID 172565409
5,17-dimethylnonacosane
CID 56936184
5,23-dimethyltritriacontane
CID 71339926
5-methyloctatriacontane
CID 527416
(5S)-5-methylnonadecane
CID 170848384
5,11-dimethylheptacosane
CID 6430065
5-methylicosane
CID 527472
5,15-dimethylpentatriacontane
CID 6430641
5,9,17-trimethylhenicosane
CID 123913465

Frequently Asked Questions

What is the IUPAC name of tris(2-methylhexyl) borate?
The IUPAC name of tris(2-methylhexyl) borate (CID 89239573) is tris(2-methylhexyl) borate.
What is the SMILES notation for tris(2-methylhexyl) borate?
The canonical SMILES for tris(2-methylhexyl) borate is CCCCC(C)COB(OCC(C)CCCC)OCC(C)CCCC.
What is the InChIKey of tris(2-methylhexyl) borate?
The InChIKey is TUXHRHRKPMYPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45BO3/c1-7-10-13-19(4)16-23-22(24-17-20(5)14-11-8-2)25-18-21(6)15-12-9-3/h19-21H,7-18H2,1-6H3.
What are the key properties of tris(2-methylhexyl) borate?
tris(2-methylhexyl) borate has a molecular weight of 356.40 g/mol, XLogP of 6.50, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methylhexyl) borate is sourced from PubChem (CID 89239573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).