[3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid

C10H15BO3 — CID 67171669

IUPAC[3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid
SMILESCC(C)(O)Cc1cccc(B(O)O)c1
InChIInChI=1S/C10H15BO3/c1-10(2,12)7-8-4-3-5-9(6-8)11(13)14/h3-6,12-14H,7H2,1-2H3
InChIKeyIRAVAENQRWFXIC-UHFFFAOYSA-N
MW194.04 g/mol
LogP-0.32
Rot. Bonds3

About [3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid

[3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid (PubChem CID 67171669) has the molecular formula C10H15BO3 and a molecular weight of 194.04 g/mol. Its IUPAC name is [3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid
PubChem CID67171669
Molecular FormulaC10H15BO3
Molecular Weight194.04 g/mol
Exact Mass194.11
IUPAC Name[3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid
SMILESCC(C)(O)Cc1cccc(B(O)O)c1
InChIInChI=1S/C10H15BO3/c1-10(2,12)7-8-4-3-5-9(6-8)11(13)14/h3-6,12-14H,7H2,1-2H3
InChIKeyIRAVAENQRWFXIC-UHFFFAOYSA-N
XLogP-0.32
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.04
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
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-(2-hydroxy-2-methylpropyl)phenyl]boronic acid?
The IUPAC name of [3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid (CID 67171669) is [3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid.
What is the SMILES notation for [3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid?
The canonical SMILES for [3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid is CC(C)(O)Cc1cccc(B(O)O)c1.
What is the InChIKey of [3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid?
The InChIKey is IRAVAENQRWFXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BO3/c1-10(2,12)7-8-4-3-5-9(6-8)11(13)14/h3-6,12-14H,7H2,1-2H3.
What are the key properties of [3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid?
[3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid has a molecular weight of 194.04 g/mol, XLogP of -0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid is sourced from PubChem (CID 67171669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).