cyclohexyloxyboronic acid;2,3-dimethylbutane-2,3-diol

C12H27BO5 — CID 69013396

IUPACcyclohexyloxyboronic acid;2,3-dimethylbutane-2,3-diol
SMILESCC(C)(O)C(C)(C)O.OB(O)OC1CCCCC1
InChIInChI=1S/C6H13BO3.C6H14O2/c8-7(9)10-6-4-2-1-3-5-6;1-5(2,7)6(3,4)8/h6,8-9H,1-5H2;7-8H,1-4H3
InChIKeyZSQLAOZXOHUAQK-UHFFFAOYSA-N
MW262.15 g/mol
LogP0.83
Rot. Bonds3

About cyclohexyloxyboronic acid;2,3-dimethylbutane-2,3-diol

cyclohexyloxyboronic acid;2,3-dimethylbutane-2,3-diol (PubChem CID 69013396) has the molecular formula C12H27BO5 and a molecular weight of 262.15 g/mol. Its IUPAC name is cyclohexyloxyboronic acid;2,3-dimethylbutane-2,3-diol.

Molecular Properties

Compound Namecyclohexyloxyboronic acid;2,3-dimethylbutane-2,3-diol
PubChem CID69013396
Molecular FormulaC12H27BO5
Molecular Weight262.15 g/mol
Exact Mass262.20
IUPAC Namecyclohexyloxyboronic acid;2,3-dimethylbutane-2,3-diol
SMILESCC(C)(O)C(C)(C)O.OB(O)OC1CCCCC1
InChIInChI=1S/C6H13BO3.C6H14O2/c8-7(9)10-6-4-2-1-3-5-6;1-5(2,7)6(3,4)8/h6,8-9H,1-5H2;7-8H,1-4H3
InChIKeyZSQLAOZXOHUAQK-UHFFFAOYSA-N
XLogP0.83
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cyclohexyloxyboronic acid;2,3-dimethylbutane-2,3-diol 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 cyclohexyloxyboronic acid;2,3-dimethylbutane-2,3-diol?
The IUPAC name of cyclohexyloxyboronic acid;2,3-dimethylbutane-2,3-diol (CID 69013396) is cyclohexyloxyboronic acid;2,3-dimethylbutane-2,3-diol.
What is the SMILES notation for cyclohexyloxyboronic acid;2,3-dimethylbutane-2,3-diol?
The canonical SMILES for cyclohexyloxyboronic acid;2,3-dimethylbutane-2,3-diol is CC(C)(O)C(C)(C)O.OB(O)OC1CCCCC1.
What is the InChIKey of cyclohexyloxyboronic acid;2,3-dimethylbutane-2,3-diol?
The InChIKey is ZSQLAOZXOHUAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BO3.C6H14O2/c8-7(9)10-6-4-2-1-3-5-6;1-5(2,7)6(3,4)8/h6,8-9H,1-5H2;7-8H,1-4H3.
What are the key properties of cyclohexyloxyboronic acid;2,3-dimethylbutane-2,3-diol?
cyclohexyloxyboronic acid;2,3-dimethylbutane-2,3-diol has a molecular weight of 262.15 g/mol, XLogP of 0.83, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyloxyboronic acid;2,3-dimethylbutane-2,3-diol is sourced from PubChem (CID 69013396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).