tris(2-ethylheptyl) borate

C27H57BO3 — CID 89239583

IUPACtris(2-ethylheptyl) borate
SMILESCCCCCC(CC)COB(OCC(CC)CCCCC)OCC(CC)CCCCC
InChIInChI=1S/C27H57BO3/c1-7-13-16-19-25(10-4)22-29-28(30-23-26(11-5)20-17-14-8-2)31-24-27(12-6)21-18-15-9-3/h25-27H,7-24H2,1-6H3
InChIKeyNNTYSVOLMFKQQA-UHFFFAOYSA-N
MW440.56 g/mol
LogP8.84
Rot. Bonds24

About tris(2-ethylheptyl) borate

tris(2-ethylheptyl) borate (PubChem CID 89239583) has the molecular formula C27H57BO3 and a molecular weight of 440.56 g/mol. Its IUPAC name is tris(2-ethylheptyl) borate.

Molecular Properties

Compound Nametris(2-ethylheptyl) borate
PubChem CID89239583
Molecular FormulaC27H57BO3
Molecular Weight440.56 g/mol
Exact Mass440.44
IUPAC Nametris(2-ethylheptyl) borate
SMILESCCCCCC(CC)COB(OCC(CC)CCCCC)OCC(CC)CCCCC
InChIInChI=1S/C27H57BO3/c1-7-13-16-19-25(10-4)22-29-28(30-23-26(11-5)20-17-14-8-2)31-24-27(12-6)21-18-15-9-3/h25-27H,7-24H2,1-6H3
InChIKeyNNTYSVOLMFKQQA-UHFFFAOYSA-N
XLogP8.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 58.84
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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Related Compounds

[(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate
CID 99771036
tris(2-propylheptyl) borate
CID 89239536
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
12-ethylhentriacontane
CID 91805956
15-ethyltetratriacontane
CID 23358557
3-ethyloctane;propane
CID 143682929
3-ethylicosane
CID 528487
3-ethylpentacosane
CID 22224239
7-ethyltetracosane
CID 22223872
7-ethyltetradecane
CID 529902
potassium;3-(oxidooxymethyl)octane;propane
CID 153365242
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254

Frequently Asked Questions

What is the IUPAC name of tris(2-ethylheptyl) borate?
The IUPAC name of tris(2-ethylheptyl) borate (CID 89239583) is tris(2-ethylheptyl) borate.
What is the SMILES notation for tris(2-ethylheptyl) borate?
The canonical SMILES for tris(2-ethylheptyl) borate is CCCCCC(CC)COB(OCC(CC)CCCCC)OCC(CC)CCCCC.
What is the InChIKey of tris(2-ethylheptyl) borate?
The InChIKey is NNTYSVOLMFKQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57BO3/c1-7-13-16-19-25(10-4)22-29-28(30-23-26(11-5)20-17-14-8-2)31-24-27(12-6)21-18-15-9-3/h25-27H,7-24H2,1-6H3.
What are the key properties of tris(2-ethylheptyl) borate?
tris(2-ethylheptyl) borate has a molecular weight of 440.56 g/mol, XLogP of 8.84, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-ethylheptyl) borate is sourced from PubChem (CID 89239583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).