tripentyl borate

C15H33BO3 — CID 12134

IUPACtripentyl borate
SMILESCCCCCOB(OCCCCC)OCCCCC
InChIInChI=1S/C15H33BO3/c1-4-7-10-13-17-16(18-14-11-8-5-2)19-15-12-9-6-3/h4-15H2,1-3H3
InChIKeyJLPJTCGUKOBWRJ-UHFFFAOYSA-N
MW272.24 g/mol
LogP4.59
Rot. Bonds15

About tripentyl borate

tripentyl borate (PubChem CID 12134) has the molecular formula C15H33BO3 and a molecular weight of 272.24 g/mol. Its IUPAC name is tripentyl borate.

Molecular Properties

Compound Nametripentyl borate
PubChem CID12134
Molecular FormulaC15H33BO3
Molecular Weight272.24 g/mol
Exact Mass272.25
IUPAC Nametripentyl borate
SMILESCCCCCOB(OCCCCC)OCCCCC
InChIInChI=1S/C15H33BO3/c1-4-7-10-13-17-16(18-14-11-8-5-2)19-15-12-9-6-3/h4-15H2,1-3H3
InChIKeyJLPJTCGUKOBWRJ-UHFFFAOYSA-N
XLogP4.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 54.59
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 tripentyl borate?
The IUPAC name of tripentyl borate (CID 12134) is tripentyl borate.
What is the SMILES notation for tripentyl borate?
The canonical SMILES for tripentyl borate is CCCCCOB(OCCCCC)OCCCCC.
What is the InChIKey of tripentyl borate?
The InChIKey is JLPJTCGUKOBWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33BO3/c1-4-7-10-13-17-16(18-14-11-8-5-2)19-15-12-9-6-3/h4-15H2,1-3H3.
What are the key properties of tripentyl borate?
tripentyl borate has a molecular weight of 272.24 g/mol, XLogP of 4.59, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tripentyl borate is sourced from PubChem (CID 12134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).