[4-(2-hydroxypropan-2-yl)phenyl]boronic acid

C9H13BO3 — CID 55267383

IUPAC[4-(2-hydroxypropan-2-yl)phenyl]boronic acid
SMILESCC(C)(O)c1ccc(B(O)O)cc1
InChIInChI=1S/C9H13BO3/c1-9(2,11)7-3-5-8(6-4-7)10(12)13/h3-6,11-13H,1-2H3
InChIKeyDPIDNFWCDMXMDY-UHFFFAOYSA-N
MW180.01 g/mol
LogP-0.41
Rot. Bonds2

About [4-(2-hydroxypropan-2-yl)phenyl]boronic acid

[4-(2-hydroxypropan-2-yl)phenyl]boronic acid (PubChem CID 55267383) has the molecular formula C9H13BO3 and a molecular weight of 180.01 g/mol. Its IUPAC name is [4-(2-hydroxypropan-2-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-hydroxypropan-2-yl)phenyl]boronic acid
PubChem CID55267383
Molecular FormulaC9H13BO3
Molecular Weight180.01 g/mol
Exact Mass180.10
IUPAC Name[4-(2-hydroxypropan-2-yl)phenyl]boronic acid
SMILESCC(C)(O)c1ccc(B(O)O)cc1
InChIInChI=1S/C9H13BO3/c1-9(2,11)7-3-5-8(6-4-7)10(12)13/h3-6,11-13H,1-2H3
InChIKeyDPIDNFWCDMXMDY-UHFFFAOYSA-N
XLogP-0.41
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.01
LogP ≤ 5-0.41
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 [4-(2-hydroxypropan-2-yl)phenyl]boronic acid?
The IUPAC name of [4-(2-hydroxypropan-2-yl)phenyl]boronic acid (CID 55267383) is [4-(2-hydroxypropan-2-yl)phenyl]boronic acid.
What is the SMILES notation for [4-(2-hydroxypropan-2-yl)phenyl]boronic acid?
The canonical SMILES for [4-(2-hydroxypropan-2-yl)phenyl]boronic acid is CC(C)(O)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-(2-hydroxypropan-2-yl)phenyl]boronic acid?
The InChIKey is DPIDNFWCDMXMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO3/c1-9(2,11)7-3-5-8(6-4-7)10(12)13/h3-6,11-13H,1-2H3.
What are the key properties of [4-(2-hydroxypropan-2-yl)phenyl]boronic acid?
[4-(2-hydroxypropan-2-yl)phenyl]boronic acid has a molecular weight of 180.01 g/mol, XLogP of -0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxypropan-2-yl)phenyl]boronic acid is sourced from PubChem (CID 55267383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).