(4-hexylphenyl)boronic acid

C12H19BO2 — CID 4197864

IUPAC(4-hexylphenyl)boronic acid
SMILESCCCCCCc1ccc(B(O)O)cc1
InChIInChI=1S/C12H19BO2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10,14-15H,2-6H2,1H3
InChIKeyCFYBKGAFWFRFRJ-UHFFFAOYSA-N
MW206.09 g/mol
LogP1.49
Rot. Bonds6

About (4-hexylphenyl)boronic acid

(4-hexylphenyl)boronic acid (PubChem CID 4197864) has the molecular formula C12H19BO2 and a molecular weight of 206.09 g/mol. Its IUPAC name is (4-hexylphenyl)boronic acid.

Molecular Properties

Compound Name(4-hexylphenyl)boronic acid
PubChem CID4197864
Molecular FormulaC12H19BO2
Molecular Weight206.09 g/mol
Exact Mass206.15
IUPAC Name(4-hexylphenyl)boronic acid
SMILESCCCCCCc1ccc(B(O)O)cc1
InChIInChI=1S/C12H19BO2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10,14-15H,2-6H2,1H3
InChIKeyCFYBKGAFWFRFRJ-UHFFFAOYSA-N
XLogP1.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.09
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hexylphenyl)boronic acid?
The IUPAC name of (4-hexylphenyl)boronic acid (CID 4197864) is (4-hexylphenyl)boronic acid.
What is the SMILES notation for (4-hexylphenyl)boronic acid?
The canonical SMILES for (4-hexylphenyl)boronic acid is CCCCCCc1ccc(B(O)O)cc1.
What is the InChIKey of (4-hexylphenyl)boronic acid?
The InChIKey is CFYBKGAFWFRFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10,14-15H,2-6H2,1H3.
What are the key properties of (4-hexylphenyl)boronic acid?
(4-hexylphenyl)boronic acid has a molecular weight of 206.09 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylphenyl)boronic acid is sourced from PubChem (CID 4197864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).