4,4,5,5-tetraethyl-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C20H40B2O4 — CID 158273426

IUPAC4,4,5,5-tetraethyl-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCCC1(CC)OB(B2OC(CC)(CC)C(CC)(CC)O2)OC1(CC)CC
InChIInChI=1S/C20H40B2O4/c1-9-17(10-2)18(11-3,12-4)24-21(23-17)22-25-19(13-5,14-6)20(15-7,16-8)26-22/h9-16H2,1-8H3
InChIKeyGJIANGSDQYJKIO-UHFFFAOYSA-N
MW366.16 g/mol
LogP5.37
Rot. Bonds9

About 4,4,5,5-tetraethyl-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4,4,5,5-tetraethyl-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158273426) has the molecular formula C20H40B2O4 and a molecular weight of 366.16 g/mol. Its IUPAC name is 4,4,5,5-tetraethyl-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetraethyl-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158273426
Molecular FormulaC20H40B2O4
Molecular Weight366.16 g/mol
Exact Mass366.31
IUPAC Name4,4,5,5-tetraethyl-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCCC1(CC)OB(B2OC(CC)(CC)C(CC)(CC)O2)OC1(CC)CC
InChIInChI=1S/C20H40B2O4/c1-9-17(10-2)18(11-3,12-4)24-21(23-17)22-25-19(13-5,14-6)20(15-7,16-8)26-22/h9-16H2,1-8H3
InChIKeyGJIANGSDQYJKIO-UHFFFAOYSA-N
XLogP5.37
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.16
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetraethyl-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetraethyl-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158273426) is 4,4,5,5-tetraethyl-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetraethyl-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetraethyl-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CCC1(CC)OB(B2OC(CC)(CC)C(CC)(CC)O2)OC1(CC)CC.
What is the InChIKey of 4,4,5,5-tetraethyl-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is GJIANGSDQYJKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40B2O4/c1-9-17(10-2)18(11-3,12-4)24-21(23-17)22-25-19(13-5,14-6)20(15-7,16-8)26-22/h9-16H2,1-8H3.
What are the key properties of 4,4,5,5-tetraethyl-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetraethyl-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 366.16 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetraethyl-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158273426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).