(1-hydroxy-2,2-dimethylpropoxy)-phenylborinic acid

C11H17BO3 — CID 54261856

IUPAC(1-hydroxy-2,2-dimethylpropoxy)-phenylborinic acid
SMILESCC(C)(C)C(O)OB(O)c1ccccc1
InChIInChI=1S/C11H17BO3/c1-11(2,3)10(13)15-12(14)9-7-5-4-6-8-9/h4-8,10,13-14H,1-3H3
InChIKeyREBUHDPWXVQGMW-UHFFFAOYSA-N
MW208.07 g/mol
LogP0.76
Rot. Bonds3

About (1-hydroxy-2,2-dimethylpropoxy)-phenylborinic acid

(1-hydroxy-2,2-dimethylpropoxy)-phenylborinic acid (PubChem CID 54261856) has the molecular formula C11H17BO3 and a molecular weight of 208.07 g/mol. Its IUPAC name is (1-hydroxy-2,2-dimethylpropoxy)-phenylborinic acid.

Molecular Properties

Compound Name(1-hydroxy-2,2-dimethylpropoxy)-phenylborinic acid
PubChem CID54261856
Molecular FormulaC11H17BO3
Molecular Weight208.07 g/mol
Exact Mass208.13
IUPAC Name(1-hydroxy-2,2-dimethylpropoxy)-phenylborinic acid
SMILESCC(C)(C)C(O)OB(O)c1ccccc1
InChIInChI=1S/C11H17BO3/c1-11(2,3)10(13)15-12(14)9-7-5-4-6-8-9/h4-8,10,13-14H,1-3H3
InChIKeyREBUHDPWXVQGMW-UHFFFAOYSA-N
XLogP0.76
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.07
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,2-dimethylpropoxy)-phenylborinic acid?
The IUPAC name of (1-hydroxy-2,2-dimethylpropoxy)-phenylborinic acid (CID 54261856) is (1-hydroxy-2,2-dimethylpropoxy)-phenylborinic acid.
What is the SMILES notation for (1-hydroxy-2,2-dimethylpropoxy)-phenylborinic acid?
The canonical SMILES for (1-hydroxy-2,2-dimethylpropoxy)-phenylborinic acid is CC(C)(C)C(O)OB(O)c1ccccc1.
What is the InChIKey of (1-hydroxy-2,2-dimethylpropoxy)-phenylborinic acid?
The InChIKey is REBUHDPWXVQGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BO3/c1-11(2,3)10(13)15-12(14)9-7-5-4-6-8-9/h4-8,10,13-14H,1-3H3.
What are the key properties of (1-hydroxy-2,2-dimethylpropoxy)-phenylborinic acid?
(1-hydroxy-2,2-dimethylpropoxy)-phenylborinic acid has a molecular weight of 208.07 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,2-dimethylpropoxy)-phenylborinic acid is sourced from PubChem (CID 54261856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).