2-[2-(1,3,2-dioxaborolan-2-yloxy)-3-[(4-methyl-1,3,2-dioxaborolan-2-yl)oxy]propoxy]-1,3,2-dioxaborinane

C11H21B3O9 — CID 59729683

IUPAC2-[2-(1,3,2-dioxaborolan-2-yloxy)-3-[(4-methyl-1,3,2-dioxaborolan-2-yl)oxy]propoxy]-1,3,2-dioxaborinane
SMILESCC1COB(OCC(COB2OCCCO2)OB2OCCO2)O1
InChIInChI=1S/C11H21B3O9/c1-10-7-19-14(22-10)21-9-11(23-13-17-5-6-18-13)8-20-12-15-3-2-4-16-12/h10-11H,2-9H2,1H3
InChIKeyWHYOBSFEDFKMDG-UHFFFAOYSA-N
MW329.72 g/mol
LogP-0.72
Rot. Bonds8

About 2-[2-(1,3,2-dioxaborolan-2-yloxy)-3-[(4-methyl-1,3,2-dioxaborolan-2-yl)oxy]propoxy]-1,3,2-dioxaborinane

2-[2-(1,3,2-dioxaborolan-2-yloxy)-3-[(4-methyl-1,3,2-dioxaborolan-2-yl)oxy]propoxy]-1,3,2-dioxaborinane (PubChem CID 59729683) has the molecular formula C11H21B3O9 and a molecular weight of 329.72 g/mol. Its IUPAC name is 2-[2-(1,3,2-dioxaborolan-2-yloxy)-3-[(4-methyl-1,3,2-dioxaborolan-2-yl)oxy]propoxy]-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-[2-(1,3,2-dioxaborolan-2-yloxy)-3-[(4-methyl-1,3,2-dioxaborolan-2-yl)oxy]propoxy]-1,3,2-dioxaborinane
PubChem CID59729683
Molecular FormulaC11H21B3O9
Molecular Weight329.72 g/mol
Exact Mass330.15
IUPAC Name2-[2-(1,3,2-dioxaborolan-2-yloxy)-3-[(4-methyl-1,3,2-dioxaborolan-2-yl)oxy]propoxy]-1,3,2-dioxaborinane
SMILESCC1COB(OCC(COB2OCCCO2)OB2OCCO2)O1
InChIInChI=1S/C11H21B3O9/c1-10-7-19-14(22-10)21-9-11(23-13-17-5-6-18-13)8-20-12-15-3-2-4-16-12/h10-11H,2-9H2,1H3
InChIKeyWHYOBSFEDFKMDG-UHFFFAOYSA-N
XLogP-0.72
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.72
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2-[2-(1,3,2-dioxaborolan-2-yloxy)-3-[(4-methyl-1,3,2-dioxaborolan-2-yl)oxy]propoxy]-1,3,2-dioxaborinane?
The IUPAC name of 2-[2-(1,3,2-dioxaborolan-2-yloxy)-3-[(4-methyl-1,3,2-dioxaborolan-2-yl)oxy]propoxy]-1,3,2-dioxaborinane (CID 59729683) is 2-[2-(1,3,2-dioxaborolan-2-yloxy)-3-[(4-methyl-1,3,2-dioxaborolan-2-yl)oxy]propoxy]-1,3,2-dioxaborinane.
What is the SMILES notation for 2-[2-(1,3,2-dioxaborolan-2-yloxy)-3-[(4-methyl-1,3,2-dioxaborolan-2-yl)oxy]propoxy]-1,3,2-dioxaborinane?
The canonical SMILES for 2-[2-(1,3,2-dioxaborolan-2-yloxy)-3-[(4-methyl-1,3,2-dioxaborolan-2-yl)oxy]propoxy]-1,3,2-dioxaborinane is CC1COB(OCC(COB2OCCCO2)OB2OCCO2)O1.
What is the InChIKey of 2-[2-(1,3,2-dioxaborolan-2-yloxy)-3-[(4-methyl-1,3,2-dioxaborolan-2-yl)oxy]propoxy]-1,3,2-dioxaborinane?
The InChIKey is WHYOBSFEDFKMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21B3O9/c1-10-7-19-14(22-10)21-9-11(23-13-17-5-6-18-13)8-20-12-15-3-2-4-16-12/h10-11H,2-9H2,1H3.
What are the key properties of 2-[2-(1,3,2-dioxaborolan-2-yloxy)-3-[(4-methyl-1,3,2-dioxaborolan-2-yl)oxy]propoxy]-1,3,2-dioxaborinane?
2-[2-(1,3,2-dioxaborolan-2-yloxy)-3-[(4-methyl-1,3,2-dioxaborolan-2-yl)oxy]propoxy]-1,3,2-dioxaborinane has a molecular weight of 329.72 g/mol, XLogP of -0.72, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3,2-dioxaborolan-2-yloxy)-3-[(4-methyl-1,3,2-dioxaborolan-2-yl)oxy]propoxy]-1,3,2-dioxaborinane is sourced from PubChem (CID 59729683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).