bis[2-(2-methylbutan-2-yloxy)phenyl]borinic acid

C22H31BO3 — CID 139950062

IUPACbis[2-(2-methylbutan-2-yloxy)phenyl]borinic acid
SMILESCCC(C)(C)Oc1ccccc1B(O)c1ccccc1OC(C)(C)CC
InChIInChI=1S/C22H31BO3/c1-7-21(3,4)25-19-15-11-9-13-17(19)23(24)18-14-10-12-16-20(18)26-22(5,6)8-2/h9-16,24H,7-8H2,1-6H3
InChIKeyVXHJZRYSPSRNEJ-UHFFFAOYSA-N
MW354.30 g/mol
LogP3.92
Rot. Bonds8

About bis[2-(2-methylbutan-2-yloxy)phenyl]borinic acid

bis[2-(2-methylbutan-2-yloxy)phenyl]borinic acid (PubChem CID 139950062) has the molecular formula C22H31BO3 and a molecular weight of 354.30 g/mol. Its IUPAC name is bis[2-(2-methylbutan-2-yloxy)phenyl]borinic acid.

Molecular Properties

Compound Namebis[2-(2-methylbutan-2-yloxy)phenyl]borinic acid
PubChem CID139950062
Molecular FormulaC22H31BO3
Molecular Weight354.30 g/mol
Exact Mass354.24
IUPAC Namebis[2-(2-methylbutan-2-yloxy)phenyl]borinic acid
SMILESCCC(C)(C)Oc1ccccc1B(O)c1ccccc1OC(C)(C)CC
InChIInChI=1S/C22H31BO3/c1-7-21(3,4)25-19-15-11-9-13-17(19)23(24)18-14-10-12-16-20(18)26-22(5,6)8-2/h9-16,24H,7-8H2,1-6H3
InChIKeyVXHJZRYSPSRNEJ-UHFFFAOYSA-N
XLogP3.92
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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[2-(2-methylbutan-2-yloxy)phenyl]borinic acid?
The IUPAC name of bis[2-(2-methylbutan-2-yloxy)phenyl]borinic acid (CID 139950062) is bis[2-(2-methylbutan-2-yloxy)phenyl]borinic acid.
What is the SMILES notation for bis[2-(2-methylbutan-2-yloxy)phenyl]borinic acid?
The canonical SMILES for bis[2-(2-methylbutan-2-yloxy)phenyl]borinic acid is CCC(C)(C)Oc1ccccc1B(O)c1ccccc1OC(C)(C)CC.
What is the InChIKey of bis[2-(2-methylbutan-2-yloxy)phenyl]borinic acid?
The InChIKey is VXHJZRYSPSRNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BO3/c1-7-21(3,4)25-19-15-11-9-13-17(19)23(24)18-14-10-12-16-20(18)26-22(5,6)8-2/h9-16,24H,7-8H2,1-6H3.
What are the key properties of bis[2-(2-methylbutan-2-yloxy)phenyl]borinic acid?
bis[2-(2-methylbutan-2-yloxy)phenyl]borinic acid has a molecular weight of 354.30 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-methylbutan-2-yloxy)phenyl]borinic acid is sourced from PubChem (CID 139950062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).