tris(2-propylheptyl) borate

C30H63BO3 — CID 89239536

IUPACtris(2-propylheptyl) borate
SMILESCCCCCC(CCC)COB(OCC(CCC)CCCCC)OCC(CCC)CCCCC
InChIInChI=1S/C30H63BO3/c1-7-13-16-22-28(19-10-4)25-32-31(33-26-29(20-11-5)23-17-14-8-2)34-27-30(21-12-6)24-18-15-9-3/h28-30H,7-27H2,1-6H3
InChIKeyKLVQOHKMYYWSHD-UHFFFAOYSA-N
MW482.64 g/mol
LogP10.01
Rot. Bonds27

About tris(2-propylheptyl) borate

tris(2-propylheptyl) borate (PubChem CID 89239536) has the molecular formula C30H63BO3 and a molecular weight of 482.64 g/mol. Its IUPAC name is tris(2-propylheptyl) borate.

Molecular Properties

Compound Nametris(2-propylheptyl) borate
PubChem CID89239536
Molecular FormulaC30H63BO3
Molecular Weight482.64 g/mol
Exact Mass482.49
IUPAC Nametris(2-propylheptyl) borate
SMILESCCCCCC(CCC)COB(OCC(CCC)CCCCC)OCC(CCC)CCCCC
InChIInChI=1S/C30H63BO3/c1-7-13-16-22-28(19-10-4)25-32-31(33-26-29(20-11-5)23-17-14-8-2)34-27-30(21-12-6)24-18-15-9-3/h28-30H,7-27H2,1-6H3
InChIKeyKLVQOHKMYYWSHD-UHFFFAOYSA-N
XLogP10.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 510.01
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

tris(2-ethylheptyl) borate
CID 89239583
[(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate
CID 99771036
4-(2-propylheptoxymethyl)nonane
CID 56652319
4-(ethoxymethyl)nonane
CID 87066523
4-(butoxymethyl)nonane
CID 87066766
15-propylpentatriacontane
CID 91540514
12-propylhenpentacontane
CID 123984579
13-propylheptacosane
CID 90872787
13-propylpentacosane
CID 21183364
9-propyltricosane
CID 54290141
16-propylhexatriacontane
CID 91313942
6-propyltetracosane
CID 91039357

Frequently Asked Questions

What is the IUPAC name of tris(2-propylheptyl) borate?
The IUPAC name of tris(2-propylheptyl) borate (CID 89239536) is tris(2-propylheptyl) borate.
What is the SMILES notation for tris(2-propylheptyl) borate?
The canonical SMILES for tris(2-propylheptyl) borate is CCCCCC(CCC)COB(OCC(CCC)CCCCC)OCC(CCC)CCCCC.
What is the InChIKey of tris(2-propylheptyl) borate?
The InChIKey is KLVQOHKMYYWSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H63BO3/c1-7-13-16-22-28(19-10-4)25-32-31(33-26-29(20-11-5)23-17-14-8-2)34-27-30(21-12-6)24-18-15-9-3/h28-30H,7-27H2,1-6H3.
What are the key properties of tris(2-propylheptyl) borate?
tris(2-propylheptyl) borate has a molecular weight of 482.64 g/mol, XLogP of 10.01, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-propylheptyl) borate is sourced from PubChem (CID 89239536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).