tripentan-2-yl borate

C15H33BO3 — CID 56842931

IUPACtripentan-2-yl borate
SMILESCCCC(C)OB(OC(C)CCC)OC(C)CCC
InChIInChI=1S/C15H33BO3/c1-7-10-13(4)17-16(18-14(5)11-8-2)19-15(6)12-9-3/h13-15H,7-12H2,1-6H3
InChIKeyGDTULZWIULVWTC-UHFFFAOYSA-N
MW272.24 g/mol
LogP4.59
Rot. Bonds12

About tripentan-2-yl borate

tripentan-2-yl borate (PubChem CID 56842931) has the molecular formula C15H33BO3 and a molecular weight of 272.24 g/mol. Its IUPAC name is tripentan-2-yl borate.

Molecular Properties

Compound Nametripentan-2-yl borate
PubChem CID56842931
Molecular FormulaC15H33BO3
Molecular Weight272.24 g/mol
Exact Mass272.25
IUPAC Nametripentan-2-yl borate
SMILESCCCC(C)OB(OC(C)CCC)OC(C)CCC
InChIInChI=1S/C15H33BO3/c1-7-10-13(4)17-16(18-14(5)11-8-2)19-15(6)12-9-3/h13-15H,7-12H2,1-6H3
InChIKeyGDTULZWIULVWTC-UHFFFAOYSA-N
XLogP4.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
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': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Triisopropyl borate
CID 21531
Tripentyl borate
CID 12134
Tris(1-methylpropyl) borate
CID 31077
Dibutyl isopropylborate
CID 87649106
CID 6451856
CID 6451856
1,3,2-Dioxaborinane, 2-(1-methylbutoxy)-
CID 582252
1,3,2-Dioxaborinane, 4,6-dimethyl-2-(1-methylbutoxy)-
CID 593838
Tripentan-3-yl borate
CID 12423032
Aluminum tris(pentan-2-olate)
CID 18793653
Triheptan-3-yl borate
CID 23451591
CID 57099008
CID 57099008
Butan-2-yl diethyl borate
CID 57193256

Frequently Asked Questions

What is the IUPAC name of tripentan-2-yl borate?
The IUPAC name of tripentan-2-yl borate (CID 56842931) is tripentan-2-yl borate.
What is the SMILES notation for tripentan-2-yl borate?
The canonical SMILES for tripentan-2-yl borate is CCCC(C)OB(OC(C)CCC)OC(C)CCC.
What is the InChIKey of tripentan-2-yl borate?
The InChIKey is GDTULZWIULVWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33BO3/c1-7-10-13(4)17-16(18-14(5)11-8-2)19-15(6)12-9-3/h13-15H,7-12H2,1-6H3.
What are the key properties of tripentan-2-yl borate?
tripentan-2-yl borate has a molecular weight of 272.24 g/mol, XLogP of 4.59, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tripentan-2-yl borate is sourced from PubChem (CID 56842931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).