[3-(oxan-4-yloxymethyl)phenyl]boronic acid

C12H17BO4 — CID 53211417

IUPAC[3-(oxan-4-yloxymethyl)phenyl]boronic acid
SMILESOB(O)c1cccc(COC2CCOCC2)c1
InChIInChI=1S/C12H17BO4/c14-13(15)11-3-1-2-10(8-11)9-17-12-4-6-16-7-5-12/h1-3,8,12,14-15H,4-7,9H2
InChIKeyCXCOUBKIJBWKHS-UHFFFAOYSA-N
MW236.08 g/mol
LogP0.06
Rot. Bonds4

About [3-(oxan-4-yloxymethyl)phenyl]boronic acid

[3-(oxan-4-yloxymethyl)phenyl]boronic acid (PubChem CID 53211417) has the molecular formula C12H17BO4 and a molecular weight of 236.08 g/mol. Its IUPAC name is [3-(oxan-4-yloxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(oxan-4-yloxymethyl)phenyl]boronic acid
PubChem CID53211417
Molecular FormulaC12H17BO4
Molecular Weight236.08 g/mol
Exact Mass236.12
IUPAC Name[3-(oxan-4-yloxymethyl)phenyl]boronic acid
SMILESOB(O)c1cccc(COC2CCOCC2)c1
InChIInChI=1S/C12H17BO4/c14-13(15)11-3-1-2-10(8-11)9-17-12-4-6-16-7-5-12/h1-3,8,12,14-15H,4-7,9H2
InChIKeyCXCOUBKIJBWKHS-UHFFFAOYSA-N
XLogP0.06
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.08
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(oxan-4-yloxymethyl)phenyl]boronic acid?
The IUPAC name of [3-(oxan-4-yloxymethyl)phenyl]boronic acid (CID 53211417) is [3-(oxan-4-yloxymethyl)phenyl]boronic acid.
What is the SMILES notation for [3-(oxan-4-yloxymethyl)phenyl]boronic acid?
The canonical SMILES for [3-(oxan-4-yloxymethyl)phenyl]boronic acid is OB(O)c1cccc(COC2CCOCC2)c1.
What is the InChIKey of [3-(oxan-4-yloxymethyl)phenyl]boronic acid?
The InChIKey is CXCOUBKIJBWKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO4/c14-13(15)11-3-1-2-10(8-11)9-17-12-4-6-16-7-5-12/h1-3,8,12,14-15H,4-7,9H2.
What are the key properties of [3-(oxan-4-yloxymethyl)phenyl]boronic acid?
[3-(oxan-4-yloxymethyl)phenyl]boronic acid has a molecular weight of 236.08 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxan-4-yloxymethyl)phenyl]boronic acid is sourced from PubChem (CID 53211417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).