(2-hydroxy-2-methylpropyl)peroxy-phenylborinic acid

C10H15BO4 — CID 140987419

IUPAC(2-hydroxy-2-methylpropyl)peroxy-phenylborinic acid
SMILESCC(C)(O)COOB(O)c1ccccc1
InChIInChI=1S/C10H15BO4/c1-10(2,12)8-14-15-11(13)9-6-4-3-5-7-9/h3-7,12-13H,8H2,1-2H3
InChIKeyCCSWUJJNFPVTOH-UHFFFAOYSA-N
MW210.04 g/mol
LogP0.09
Rot. Bonds5

About (2-hydroxy-2-methylpropyl)peroxy-phenylborinic acid

(2-hydroxy-2-methylpropyl)peroxy-phenylborinic acid (PubChem CID 140987419) has the molecular formula C10H15BO4 and a molecular weight of 210.04 g/mol. Its IUPAC name is (2-hydroxy-2-methylpropyl)peroxy-phenylborinic acid.

Molecular Properties

Compound Name(2-hydroxy-2-methylpropyl)peroxy-phenylborinic acid
PubChem CID140987419
Molecular FormulaC10H15BO4
Molecular Weight210.04 g/mol
Exact Mass210.11
IUPAC Name(2-hydroxy-2-methylpropyl)peroxy-phenylborinic acid
SMILESCC(C)(O)COOB(O)c1ccccc1
InChIInChI=1S/C10H15BO4/c1-10(2,12)8-14-15-11(13)9-6-4-3-5-7-9/h3-7,12-13H,8H2,1-2H3
InChIKeyCCSWUJJNFPVTOH-UHFFFAOYSA-N
XLogP0.09
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.04
LogP ≤ 50.09
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

benzylperoxy(phenyl)borinic acid
CID 53421874
methylperoxy(phenyl)borinic acid;hydrofluoride
CID 175302073
phenyl(2-trimethylsilylethoxymethylperoxy)borinic acid
CID 141056027
phenyl(phenylperoxy)borinic acid
CID 87134111
ethoxy(phenyl)borinic acid
CID 67134240
(1-hydroxy-2,2-dimethylpropoxy)-phenylborinic acid
CID 54261856
pentan-2-ylperoxy(phenyl)borinic acid
CID 176889435
hydroxymethoxy(phenyl)borinic acid
CID 66666392
(4-tert-butylphenoxy)-phenylborinic acid
CID 175423701
methoxycarbonyloxy(phenyl)borinic acid
CID 66960185
methylsulfinyloxy(phenyl)borinic acid
CID 168860148
phenyl(prop-2-enoxy)borinic acid
CID 67292977

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylpropyl)peroxy-phenylborinic acid?
The IUPAC name of (2-hydroxy-2-methylpropyl)peroxy-phenylborinic acid (CID 140987419) is (2-hydroxy-2-methylpropyl)peroxy-phenylborinic acid.
What is the SMILES notation for (2-hydroxy-2-methylpropyl)peroxy-phenylborinic acid?
The canonical SMILES for (2-hydroxy-2-methylpropyl)peroxy-phenylborinic acid is CC(C)(O)COOB(O)c1ccccc1.
What is the InChIKey of (2-hydroxy-2-methylpropyl)peroxy-phenylborinic acid?
The InChIKey is CCSWUJJNFPVTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BO4/c1-10(2,12)8-14-15-11(13)9-6-4-3-5-7-9/h3-7,12-13H,8H2,1-2H3.
What are the key properties of (2-hydroxy-2-methylpropyl)peroxy-phenylborinic acid?
(2-hydroxy-2-methylpropyl)peroxy-phenylborinic acid has a molecular weight of 210.04 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylpropyl)peroxy-phenylborinic acid is sourced from PubChem (CID 140987419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).