tris(4-methoxybutyl) borate

C15H33BO6 — CID 59366393

IUPACtris(4-methoxybutyl) borate
SMILESCOCCCCOB(OCCCCOC)OCCCCOC
InChIInChI=1S/C15H33BO6/c1-17-10-4-7-13-20-16(21-14-8-5-11-18-2)22-15-9-6-12-19-3/h4-15H2,1-3H3
InChIKeyALHYVCOPDLXXPN-UHFFFAOYSA-N
MW320.24 g/mol
LogP2.30
Rot. Bonds18

About tris(4-methoxybutyl) borate

tris(4-methoxybutyl) borate (PubChem CID 59366393) has the molecular formula C15H33BO6 and a molecular weight of 320.24 g/mol. Its IUPAC name is tris(4-methoxybutyl) borate.

Molecular Properties

Compound Nametris(4-methoxybutyl) borate
PubChem CID59366393
Molecular FormulaC15H33BO6
Molecular Weight320.24 g/mol
Exact Mass320.24
IUPAC Nametris(4-methoxybutyl) borate
SMILESCOCCCCOB(OCCCCOC)OCCCCOC
InChIInChI=1S/C15H33BO6/c1-17-10-4-7-13-20-16(21-14-8-5-11-18-2)22-15-9-6-12-19-3/h4-15H2,1-3H3
InChIKeyALHYVCOPDLXXPN-UHFFFAOYSA-N
XLogP2.30
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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(4-methoxybutyl) borate?
The IUPAC name of tris(4-methoxybutyl) borate (CID 59366393) is tris(4-methoxybutyl) borate.
What is the SMILES notation for tris(4-methoxybutyl) borate?
The canonical SMILES for tris(4-methoxybutyl) borate is COCCCCOB(OCCCCOC)OCCCCOC.
What is the InChIKey of tris(4-methoxybutyl) borate?
The InChIKey is ALHYVCOPDLXXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33BO6/c1-17-10-4-7-13-20-16(21-14-8-5-11-18-2)22-15-9-6-12-19-3/h4-15H2,1-3H3.
What are the key properties of tris(4-methoxybutyl) borate?
tris(4-methoxybutyl) borate has a molecular weight of 320.24 g/mol, XLogP of 2.30, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methoxybutyl) borate is sourced from PubChem (CID 59366393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).