[3-(methylperoxymethyl)phenyl]boronic acid

C8H11BO4 — CID 88958217

IUPAC[3-(methylperoxymethyl)phenyl]boronic acid
SMILESCOOCc1cccc(B(O)O)c1
InChIInChI=1S/C8H11BO4/c1-12-13-6-7-3-2-4-8(5-7)9(10)11/h2-5,10-11H,6H2,1H3
InChIKeyKKBAQOMCCZDCDO-UHFFFAOYSA-N
MW181.98 g/mol
LogP-0.56
Rot. Bonds4

About [3-(methylperoxymethyl)phenyl]boronic acid

[3-(methylperoxymethyl)phenyl]boronic acid (PubChem CID 88958217) has the molecular formula C8H11BO4 and a molecular weight of 181.98 g/mol. Its IUPAC name is [3-(methylperoxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(methylperoxymethyl)phenyl]boronic acid
PubChem CID88958217
Molecular FormulaC8H11BO4
Molecular Weight181.98 g/mol
Exact Mass182.08
IUPAC Name[3-(methylperoxymethyl)phenyl]boronic acid
SMILESCOOCc1cccc(B(O)O)c1
InChIInChI=1S/C8H11BO4/c1-12-13-6-7-3-2-4-8(5-7)9(10)11/h2-5,10-11H,6H2,1H3
InChIKeyKKBAQOMCCZDCDO-UHFFFAOYSA-N
XLogP-0.56
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.98
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
CID 63984221
[3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid
CID 162702390
[3-(heptoxymethyl)phenyl]boronic acid
CID 54971032
[3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid
CID 81270236
[3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid
CID 63456607
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid
CID 89424308
[3-(2-hydroxyethyl)phenyl]boronic acid
CID 21091620
[3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid
CID 63647184
[3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid
CID 67171669
N-methyl-3-(methylperoxymethyl)aniline
CID 20699956
[3-(ethylaminomethyl)phenyl]boronic acid
CID 46785556
1-(methylperoxymethyl)-3-propan-2-ylbenzene
CID 21360564

Frequently Asked Questions

What is the IUPAC name of [3-(methylperoxymethyl)phenyl]boronic acid?
The IUPAC name of [3-(methylperoxymethyl)phenyl]boronic acid (CID 88958217) is [3-(methylperoxymethyl)phenyl]boronic acid.
What is the SMILES notation for [3-(methylperoxymethyl)phenyl]boronic acid?
The canonical SMILES for [3-(methylperoxymethyl)phenyl]boronic acid is COOCc1cccc(B(O)O)c1.
What is the InChIKey of [3-(methylperoxymethyl)phenyl]boronic acid?
The InChIKey is KKBAQOMCCZDCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO4/c1-12-13-6-7-3-2-4-8(5-7)9(10)11/h2-5,10-11H,6H2,1H3.
What are the key properties of [3-(methylperoxymethyl)phenyl]boronic acid?
[3-(methylperoxymethyl)phenyl]boronic acid has a molecular weight of 181.98 g/mol, XLogP of -0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylperoxymethyl)phenyl]boronic acid is sourced from PubChem (CID 88958217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).