bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranylformonitrile

C13H26BNO4 — CID 11357730

IUPACbis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranylformonitrile
SMILESCC(C)(O)C(C)(C)OB(C#N)OC(C)(C)C(C)(C)O
InChIInChI=1S/C13H26BNO4/c1-10(2,16)12(5,6)18-14(9-15)19-13(7,8)11(3,4)17/h16-17H,1-8H3
InChIKeyGOULFOQDNODJPB-UHFFFAOYSA-N
MW271.17 g/mol
LogP1.67
Rot. Bonds6

About bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranylformonitrile

bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranylformonitrile (PubChem CID 11357730) has the molecular formula C13H26BNO4 and a molecular weight of 271.17 g/mol. Its IUPAC name is bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranylformonitrile.

Molecular Properties

Compound Namebis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranylformonitrile
PubChem CID11357730
Molecular FormulaC13H26BNO4
Molecular Weight271.17 g/mol
Exact Mass271.20
IUPAC Namebis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranylformonitrile
SMILESCC(C)(O)C(C)(C)OB(C#N)OC(C)(C)C(C)(C)O
InChIInChI=1S/C13H26BNO4/c1-10(2,16)12(5,6)18-14(9-15)19-13(7,8)11(3,4)17/h16-17H,1-8H3
InChIKeyGOULFOQDNODJPB-UHFFFAOYSA-N
XLogP1.67
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.17
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranylformonitrile?
The IUPAC name of bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranylformonitrile (CID 11357730) is bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranylformonitrile.
What is the SMILES notation for bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranylformonitrile?
The canonical SMILES for bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranylformonitrile is CC(C)(O)C(C)(C)OB(C#N)OC(C)(C)C(C)(C)O.
What is the InChIKey of bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranylformonitrile?
The InChIKey is GOULFOQDNODJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BNO4/c1-10(2,16)12(5,6)18-14(9-15)19-13(7,8)11(3,4)17/h16-17H,1-8H3.
What are the key properties of bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranylformonitrile?
bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranylformonitrile has a molecular weight of 271.17 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranylformonitrile is sourced from PubChem (CID 11357730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).