(4-chlorophenyl)-(3-hydroxy-2,2-dimethylpropoxy)borinic acid

C11H16BClO3 — CID 121223279

IUPAC(4-chlorophenyl)-(3-hydroxy-2,2-dimethylpropoxy)borinic acid
SMILESCC(C)(CO)COB(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H16BClO3/c1-11(2,7-14)8-16-12(15)9-3-5-10(13)6-4-9/h3-6,14-15H,7-8H2,1-2H3
InChIKeyLUTDCXKGJVFWHO-UHFFFAOYSA-N
MW242.51 g/mol
LogP1.06
Rot. Bonds5

About (4-chlorophenyl)-(3-hydroxy-2,2-dimethylpropoxy)borinic acid

(4-chlorophenyl)-(3-hydroxy-2,2-dimethylpropoxy)borinic acid (PubChem CID 121223279) has the molecular formula C11H16BClO3 and a molecular weight of 242.51 g/mol. Its IUPAC name is (4-chlorophenyl)-(3-hydroxy-2,2-dimethylpropoxy)borinic acid.

Molecular Properties

Compound Name(4-chlorophenyl)-(3-hydroxy-2,2-dimethylpropoxy)borinic acid
PubChem CID121223279
Molecular FormulaC11H16BClO3
Molecular Weight242.51 g/mol
Exact Mass242.09
IUPAC Name(4-chlorophenyl)-(3-hydroxy-2,2-dimethylpropoxy)borinic acid
SMILESCC(C)(CO)COB(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H16BClO3/c1-11(2,7-14)8-16-12(15)9-3-5-10(13)6-4-9/h3-6,14-15H,7-8H2,1-2H3
InChIKeyLUTDCXKGJVFWHO-UHFFFAOYSA-N
XLogP1.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.51
LogP ≤ 51.06
H-Bond Donors ≤ 52
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 (4-chlorophenyl)-(3-hydroxy-2,2-dimethylpropoxy)borinic acid?
The IUPAC name of (4-chlorophenyl)-(3-hydroxy-2,2-dimethylpropoxy)borinic acid (CID 121223279) is (4-chlorophenyl)-(3-hydroxy-2,2-dimethylpropoxy)borinic acid.
What is the SMILES notation for (4-chlorophenyl)-(3-hydroxy-2,2-dimethylpropoxy)borinic acid?
The canonical SMILES for (4-chlorophenyl)-(3-hydroxy-2,2-dimethylpropoxy)borinic acid is CC(C)(CO)COB(O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-(3-hydroxy-2,2-dimethylpropoxy)borinic acid?
The InChIKey is LUTDCXKGJVFWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BClO3/c1-11(2,7-14)8-16-12(15)9-3-5-10(13)6-4-9/h3-6,14-15H,7-8H2,1-2H3.
What are the key properties of (4-chlorophenyl)-(3-hydroxy-2,2-dimethylpropoxy)borinic acid?
(4-chlorophenyl)-(3-hydroxy-2,2-dimethylpropoxy)borinic acid has a molecular weight of 242.51 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(3-hydroxy-2,2-dimethylpropoxy)borinic acid is sourced from PubChem (CID 121223279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).