2-tert-butyl-1,3,2-dioxaborinan-5-ol

C7H15BO3 — CID 171401291

IUPAC2-tert-butyl-1,3,2-dioxaborinan-5-ol
SMILESCC(C)(C)B1OCC(O)CO1
InChIInChI=1S/C7H15BO3/c1-7(2,3)8-10-4-6(9)5-11-8/h6,9H,4-5H2,1-3H3
InChIKeyVTCJLVSKVSJJFG-UHFFFAOYSA-N
MW158.01 g/mol
LogP0.68
Rot. Bonds

About 2-tert-butyl-1,3,2-dioxaborinan-5-ol

2-tert-butyl-1,3,2-dioxaborinan-5-ol (PubChem CID 171401291) has the molecular formula C7H15BO3 and a molecular weight of 158.01 g/mol. Its IUPAC name is 2-tert-butyl-1,3,2-dioxaborinan-5-ol.

Molecular Properties

Compound Name2-tert-butyl-1,3,2-dioxaborinan-5-ol
PubChem CID171401291
Molecular FormulaC7H15BO3
Molecular Weight158.01 g/mol
Exact Mass158.11
IUPAC Name2-tert-butyl-1,3,2-dioxaborinan-5-ol
SMILESCC(C)(C)B1OCC(O)CO1
InChIInChI=1S/C7H15BO3/c1-7(2,3)8-10-4-6(9)5-11-8/h6,9H,4-5H2,1-3H3
InChIKeyVTCJLVSKVSJJFG-UHFFFAOYSA-N
XLogP0.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.01
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-1,3,2-dioxaborinan-5-ol 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-tert-butyl-1,3,2-dioxaborinan-5-ol?
The IUPAC name of 2-tert-butyl-1,3,2-dioxaborinan-5-ol (CID 171401291) is 2-tert-butyl-1,3,2-dioxaborinan-5-ol.
What is the SMILES notation for 2-tert-butyl-1,3,2-dioxaborinan-5-ol?
The canonical SMILES for 2-tert-butyl-1,3,2-dioxaborinan-5-ol is CC(C)(C)B1OCC(O)CO1.
What is the InChIKey of 2-tert-butyl-1,3,2-dioxaborinan-5-ol?
The InChIKey is VTCJLVSKVSJJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BO3/c1-7(2,3)8-10-4-6(9)5-11-8/h6,9H,4-5H2,1-3H3.
What are the key properties of 2-tert-butyl-1,3,2-dioxaborinan-5-ol?
2-tert-butyl-1,3,2-dioxaborinan-5-ol has a molecular weight of 158.01 g/mol, XLogP of 0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3,2-dioxaborinan-5-ol is sourced from PubChem (CID 171401291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).