(4-tert-butylphenyl)boronic acid

C10H15BO2 — CID 2734320

IUPAC(4-tert-butylphenyl)boronic acid
SMILESCC(C)(C)c1ccc(B(O)O)cc1
InChIInChI=1S/C10H15BO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-7,12-13H,1-3H3
InChIKeyMNJYZNVROSZZQC-UHFFFAOYSA-N
MW178.04 g/mol
LogP0.66
Rot. Bonds1

About (4-tert-butylphenyl)boronic acid

(4-tert-butylphenyl)boronic acid (PubChem CID 2734320) has the molecular formula C10H15BO2 and a molecular weight of 178.04 g/mol. Its IUPAC name is (4-tert-butylphenyl)boronic acid.

Molecular Properties

Compound Name(4-tert-butylphenyl)boronic acid
PubChem CID2734320
Molecular FormulaC10H15BO2
Molecular Weight178.04 g/mol
Exact Mass178.12
IUPAC Name(4-tert-butylphenyl)boronic acid
SMILESCC(C)(C)c1ccc(B(O)O)cc1
InChIInChI=1S/C10H15BO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-7,12-13H,1-3H3
InChIKeyMNJYZNVROSZZQC-UHFFFAOYSA-N
XLogP0.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.04
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (4-tert-butylphenyl)boronic acid?
The IUPAC name of (4-tert-butylphenyl)boronic acid (CID 2734320) is (4-tert-butylphenyl)boronic acid.
What is the SMILES notation for (4-tert-butylphenyl)boronic acid?
The canonical SMILES for (4-tert-butylphenyl)boronic acid is CC(C)(C)c1ccc(B(O)O)cc1.
What is the InChIKey of (4-tert-butylphenyl)boronic acid?
The InChIKey is MNJYZNVROSZZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-7,12-13H,1-3H3.
What are the key properties of (4-tert-butylphenyl)boronic acid?
(4-tert-butylphenyl)boronic acid has a molecular weight of 178.04 g/mol, XLogP of 0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)boronic acid is sourced from PubChem (CID 2734320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).