(4-ethyl-3,5-dimethylphenyl)boronic acid

C10H15BO2 — CID 46736813

IUPAC(4-ethyl-3,5-dimethylphenyl)boronic acid
SMILESCCc1c(C)cc(B(O)O)cc1C
InChIInChI=1S/C10H15BO2/c1-4-10-7(2)5-9(11(12)13)6-8(10)3/h5-6,12-13H,4H2,1-3H3
InChIKeyJLFFMHZXQGFWCG-UHFFFAOYSA-N
MW178.04 g/mol
LogP0.55
Rot. Bonds2

About (4-ethyl-3,5-dimethylphenyl)boronic acid

(4-ethyl-3,5-dimethylphenyl)boronic acid (PubChem CID 46736813) has the molecular formula C10H15BO2 and a molecular weight of 178.04 g/mol. Its IUPAC name is (4-ethyl-3,5-dimethylphenyl)boronic acid.

Molecular Properties

Compound Name(4-ethyl-3,5-dimethylphenyl)boronic acid
PubChem CID46736813
Molecular FormulaC10H15BO2
Molecular Weight178.04 g/mol
Exact Mass178.12
IUPAC Name(4-ethyl-3,5-dimethylphenyl)boronic acid
SMILESCCc1c(C)cc(B(O)O)cc1C
InChIInChI=1S/C10H15BO2/c1-4-10-7(2)5-9(11(12)13)6-8(10)3/h5-6,12-13H,4H2,1-3H3
InChIKeyJLFFMHZXQGFWCG-UHFFFAOYSA-N
XLogP0.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.04
LogP ≤ 50.55
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-ethyl-3,5-dimethylphenyl)boronic acid?
The IUPAC name of (4-ethyl-3,5-dimethylphenyl)boronic acid (CID 46736813) is (4-ethyl-3,5-dimethylphenyl)boronic acid.
What is the SMILES notation for (4-ethyl-3,5-dimethylphenyl)boronic acid?
The canonical SMILES for (4-ethyl-3,5-dimethylphenyl)boronic acid is CCc1c(C)cc(B(O)O)cc1C.
What is the InChIKey of (4-ethyl-3,5-dimethylphenyl)boronic acid?
The InChIKey is JLFFMHZXQGFWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BO2/c1-4-10-7(2)5-9(11(12)13)6-8(10)3/h5-6,12-13H,4H2,1-3H3.
What are the key properties of (4-ethyl-3,5-dimethylphenyl)boronic acid?
(4-ethyl-3,5-dimethylphenyl)boronic acid has a molecular weight of 178.04 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-3,5-dimethylphenyl)boronic acid is sourced from PubChem (CID 46736813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).