[(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate

C24H51BO3 — CID 99771036

IUPAC[(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate
SMILESCCCC[C@@H](CC)COB(OC[C@H](CC)CCCC)OC[C@@H](CC)CCCC
InChIInChI=1S/C24H51BO3/c1-7-13-16-22(10-4)19-26-25(27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3/t22-,23-,24+/m1/s1
InChIKeyDLVYHYUFIXLWKV-SMIHKQSGSA-N
MW398.48 g/mol
LogP7.67
Rot. Bonds21

About [(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate

[(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate (PubChem CID 99771036) has the molecular formula C24H51BO3 and a molecular weight of 398.48 g/mol. Its IUPAC name is [(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate.

Molecular Properties

Compound Name[(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate
PubChem CID99771036
Molecular FormulaC24H51BO3
Molecular Weight398.48 g/mol
Exact Mass398.39
IUPAC Name[(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate
SMILESCCCC[C@@H](CC)COB(OC[C@H](CC)CCCC)OC[C@@H](CC)CCCC
InChIInChI=1S/C24H51BO3/c1-7-13-16-22(10-4)19-26-25(27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3/t22-,23-,24+/m1/s1
InChIKeyDLVYHYUFIXLWKV-SMIHKQSGSA-N
XLogP7.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 57.67
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

tris(2-ethylheptyl) borate
CID 89239583
tris(2-propylheptyl) borate
CID 89239536
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
tris(2-methylhexyl) borate
CID 89239573
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
3-(difluoromethoxymethyl)heptane
CID 162429038
CID 88774019
CID 88774019
3-(prop-1-enoxymethyl)heptane
CID 123335431
tributyl(2-ethylhexoxy)silane
CID 623167
nickel;tetrakis(tris(2-ethylhexyl) phosphite)
CID 14475286
2-ethylhexoxymethanol
CID 18783221
3-(heptan-3-yloxymethyl)heptane
CID 90211738

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate?
The IUPAC name of [(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate (CID 99771036) is [(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate.
What is the SMILES notation for [(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate?
The canonical SMILES for [(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate is CCCC[C@@H](CC)COB(OC[C@H](CC)CCCC)OC[C@@H](CC)CCCC.
What is the InChIKey of [(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate?
The InChIKey is DLVYHYUFIXLWKV-SMIHKQSGSA-N. The full InChI is InChI=1S/C24H51BO3/c1-7-13-16-22(10-4)19-26-25(27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3/t22-,23-,24+/m1/s1.
What are the key properties of [(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate?
[(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate has a molecular weight of 398.48 g/mol, XLogP of 7.67, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethylhexyl] bis[(2R)-2-ethylhexyl] borate is sourced from PubChem (CID 99771036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).