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

C12H19BO3 — CID 99738323

IUPAC(3-hydroxy-2,2-dimethylpropoxy)-(4-methylphenyl)borinic acid
SMILESCc1ccc(B(O)OCC(C)(C)CO)cc1
InChIInChI=1S/C12H19BO3/c1-10-4-6-11(7-5-10)13(15)16-9-12(2,3)8-14/h4-7,14-15H,8-9H2,1-3H3
InChIKeyQQYQYPGPNKVDKQ-UHFFFAOYSA-N
MW222.09 g/mol
LogP0.72
Rot. Bonds5

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

(3-hydroxy-2,2-dimethylpropoxy)-(4-methylphenyl)borinic acid (PubChem CID 99738323) has the molecular formula C12H19BO3 and a molecular weight of 222.09 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpropoxy)-(4-methylphenyl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpropoxy)-(4-methylphenyl)borinic acid
PubChem CID99738323
Molecular FormulaC12H19BO3
Molecular Weight222.09 g/mol
Exact Mass222.14
IUPAC Name(3-hydroxy-2,2-dimethylpropoxy)-(4-methylphenyl)borinic acid
SMILESCc1ccc(B(O)OCC(C)(C)CO)cc1
InChIInChI=1S/C12H19BO3/c1-10-4-6-11(7-5-10)13(15)16-9-12(2,3)8-14/h4-7,14-15H,8-9H2,1-3H3
InChIKeyQQYQYPGPNKVDKQ-UHFFFAOYSA-N
XLogP0.72
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 50.72
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 (3-hydroxy-2,2-dimethylpropoxy)-(4-methylphenyl)borinic acid?
The IUPAC name of (3-hydroxy-2,2-dimethylpropoxy)-(4-methylphenyl)borinic acid (CID 99738323) is (3-hydroxy-2,2-dimethylpropoxy)-(4-methylphenyl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpropoxy)-(4-methylphenyl)borinic acid?
The canonical SMILES for (3-hydroxy-2,2-dimethylpropoxy)-(4-methylphenyl)borinic acid is Cc1ccc(B(O)OCC(C)(C)CO)cc1.
What is the InChIKey of (3-hydroxy-2,2-dimethylpropoxy)-(4-methylphenyl)borinic acid?
The InChIKey is QQYQYPGPNKVDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO3/c1-10-4-6-11(7-5-10)13(15)16-9-12(2,3)8-14/h4-7,14-15H,8-9H2,1-3H3.
What are the key properties of (3-hydroxy-2,2-dimethylpropoxy)-(4-methylphenyl)borinic acid?
(3-hydroxy-2,2-dimethylpropoxy)-(4-methylphenyl)borinic acid has a molecular weight of 222.09 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpropoxy)-(4-methylphenyl)borinic acid is sourced from PubChem (CID 99738323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).