trioctadecyl borate

C54H111BO3 — CID 21425

IUPACtrioctadecyl borate
SMILESCCCCCCCCCCCCCCCCCCOB(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H111BO3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-55(57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3
InChIKeyGZKLCETYSGSMRA-UHFFFAOYSA-N
MW819.29 g/mol
LogP19.81
Rot. Bonds54

About trioctadecyl borate

trioctadecyl borate (PubChem CID 21425) has the molecular formula C54H111BO3 and a molecular weight of 819.29 g/mol. Its IUPAC name is trioctadecyl borate.

Molecular Properties

Compound Nametrioctadecyl borate
PubChem CID21425
Molecular FormulaC54H111BO3
Molecular Weight819.29 g/mol
Exact Mass818.86
IUPAC Nametrioctadecyl borate
SMILESCCCCCCCCCCCCCCCCCCOB(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H111BO3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-55(57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3
InChIKeyGZKLCETYSGSMRA-UHFFFAOYSA-N
XLogP19.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds54
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.29
LogP ≤ 519.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 trioctadecyl borate?
The IUPAC name of trioctadecyl borate (CID 21425) is trioctadecyl borate.
What is the SMILES notation for trioctadecyl borate?
The canonical SMILES for trioctadecyl borate is CCCCCCCCCCCCCCCCCCOB(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of trioctadecyl borate?
The InChIKey is GZKLCETYSGSMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H111BO3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-55(57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3.
What are the key properties of trioctadecyl borate?
trioctadecyl borate has a molecular weight of 819.29 g/mol, XLogP of 19.81, 54 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trioctadecyl borate is sourced from PubChem (CID 21425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).