2,4,6-tri(butan-2-yloxy)-1,3,5,2,4,6-trioxatriborinane

C12H27B3O6 — CID 102309481

IUPAC2,4,6-tri(butan-2-yloxy)-1,3,5,2,4,6-trioxatriborinane
SMILESCCC(C)OB1OB(OC(C)CC)OB(OC(C)CC)O1
InChIInChI=1S/C12H27B3O6/c1-7-10(4)16-13-19-14(17-11(5)8-2)21-15(20-13)18-12(6)9-3/h10-12H,7-9H2,1-6H3
InChIKeySZEXMKXXYOJBIB-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.45
Rot. Bonds9

About 2,4,6-tri(butan-2-yloxy)-1,3,5,2,4,6-trioxatriborinane

2,4,6-tri(butan-2-yloxy)-1,3,5,2,4,6-trioxatriborinane (PubChem CID 102309481) has the molecular formula C12H27B3O6 and a molecular weight of 299.78 g/mol. Its IUPAC name is 2,4,6-tri(butan-2-yloxy)-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

Compound Name2,4,6-tri(butan-2-yloxy)-1,3,5,2,4,6-trioxatriborinane
PubChem CID102309481
Molecular FormulaC12H27B3O6
Molecular Weight299.78 g/mol
Exact Mass300.21
IUPAC Name2,4,6-tri(butan-2-yloxy)-1,3,5,2,4,6-trioxatriborinane
SMILESCCC(C)OB1OB(OC(C)CC)OB(OC(C)CC)O1
InChIInChI=1S/C12H27B3O6/c1-7-10(4)16-13-19-14(17-11(5)8-2)21-15(20-13)18-12(6)9-3/h10-12H,7-9H2,1-6H3
InChIKeySZEXMKXXYOJBIB-UHFFFAOYSA-N
XLogP2.45
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4,6-tri(butan-2-yloxy)-1,3,5,2,4,6-trioxatriborinane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(butan-2-yloxy)-1,3,5,2,4,6-trioxatriborinane?
The IUPAC name of 2,4,6-tri(butan-2-yloxy)-1,3,5,2,4,6-trioxatriborinane (CID 102309481) is 2,4,6-tri(butan-2-yloxy)-1,3,5,2,4,6-trioxatriborinane.
What is the SMILES notation for 2,4,6-tri(butan-2-yloxy)-1,3,5,2,4,6-trioxatriborinane?
The canonical SMILES for 2,4,6-tri(butan-2-yloxy)-1,3,5,2,4,6-trioxatriborinane is CCC(C)OB1OB(OC(C)CC)OB(OC(C)CC)O1.
What is the InChIKey of 2,4,6-tri(butan-2-yloxy)-1,3,5,2,4,6-trioxatriborinane?
The InChIKey is SZEXMKXXYOJBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27B3O6/c1-7-10(4)16-13-19-14(17-11(5)8-2)21-15(20-13)18-12(6)9-3/h10-12H,7-9H2,1-6H3.
What are the key properties of 2,4,6-tri(butan-2-yloxy)-1,3,5,2,4,6-trioxatriborinane?
2,4,6-tri(butan-2-yloxy)-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 299.78 g/mol, XLogP of 2.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tri(butan-2-yloxy)-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 102309481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).