pentan-2-ylperoxy(phenyl)borinic acid

C11H17BO3 — CID 176889435

IUPACpentan-2-ylperoxy(phenyl)borinic acid
SMILESCCCC(C)OOB(O)c1ccccc1
InChIInChI=1S/C11H17BO3/c1-3-7-10(2)14-15-12(13)11-8-5-4-6-9-11/h4-6,8-10,13H,3,7H2,1-2H3
InChIKeyXCMOMFOXHZFMRK-UHFFFAOYSA-N
MW208.07 g/mol
LogP1.51
Rot. Bonds6

About pentan-2-ylperoxy(phenyl)borinic acid

pentan-2-ylperoxy(phenyl)borinic acid (PubChem CID 176889435) has the molecular formula C11H17BO3 and a molecular weight of 208.07 g/mol. Its IUPAC name is pentan-2-ylperoxy(phenyl)borinic acid.

Molecular Properties

Compound Namepentan-2-ylperoxy(phenyl)borinic acid
PubChem CID176889435
Molecular FormulaC11H17BO3
Molecular Weight208.07 g/mol
Exact Mass208.13
IUPAC Namepentan-2-ylperoxy(phenyl)borinic acid
SMILESCCCC(C)OOB(O)c1ccccc1
InChIInChI=1S/C11H17BO3/c1-3-7-10(2)14-15-12(13)11-8-5-4-6-9-11/h4-6,8-10,13H,3,7H2,1-2H3
InChIKeyXCMOMFOXHZFMRK-UHFFFAOYSA-N
XLogP1.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.07
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethoxy(phenyl)borinic acid
CID 67134240
methylperoxy(phenyl)borinic acid;hydrofluoride
CID 175302073
phenyl(propyl)borinic acid
CID 58414002
phenyl(phenylperoxy)borinic acid
CID 87134111
(2-hydroxy-2-methylpropyl)peroxy-phenylborinic acid
CID 140987419
pentan-2-yl benzenesulfonate
CID 89440209
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(1R)-1-[(2S)-pentan-2-yl]oxyethyl]benzene
CID 139248421
1-pentan-2-yloxy-3-phenylpropan-2-one
CID 102982877
hydroxymethoxy(phenyl)borinic acid
CID 66666392
methoxycarbonyloxy(phenyl)borinic acid
CID 66960185
2-hydroxy-4-oxo-3-pentan-2-yloxy-4-phenylbut-2-enoic acid
CID 154270063

Frequently Asked Questions

What is the IUPAC name of pentan-2-ylperoxy(phenyl)borinic acid?
The IUPAC name of pentan-2-ylperoxy(phenyl)borinic acid (CID 176889435) is pentan-2-ylperoxy(phenyl)borinic acid.
What is the SMILES notation for pentan-2-ylperoxy(phenyl)borinic acid?
The canonical SMILES for pentan-2-ylperoxy(phenyl)borinic acid is CCCC(C)OOB(O)c1ccccc1.
What is the InChIKey of pentan-2-ylperoxy(phenyl)borinic acid?
The InChIKey is XCMOMFOXHZFMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BO3/c1-3-7-10(2)14-15-12(13)11-8-5-4-6-9-11/h4-6,8-10,13H,3,7H2,1-2H3.
What are the key properties of pentan-2-ylperoxy(phenyl)borinic acid?
pentan-2-ylperoxy(phenyl)borinic acid has a molecular weight of 208.07 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-ylperoxy(phenyl)borinic acid is sourced from PubChem (CID 176889435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).