phenyl 2-diethylboranylperoxypropanoate

C13H19BO4 — CID 101050574

IUPACphenyl 2-diethylboranylperoxypropanoate
SMILESCCB(CC)OOC(C)C(=O)Oc1ccccc1
InChIInChI=1S/C13H19BO4/c1-4-14(5-2)18-17-11(3)13(15)16-12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3
InChIKeyHRUUNMHHVROQFS-UHFFFAOYSA-N
MW250.10 g/mol
LogP2.96
Rot. Bonds7

About phenyl 2-diethylboranylperoxypropanoate

phenyl 2-diethylboranylperoxypropanoate (PubChem CID 101050574) has the molecular formula C13H19BO4 and a molecular weight of 250.10 g/mol. Its IUPAC name is phenyl 2-diethylboranylperoxypropanoate.

Molecular Properties

Compound Namephenyl 2-diethylboranylperoxypropanoate
PubChem CID101050574
Molecular FormulaC13H19BO4
Molecular Weight250.10 g/mol
Exact Mass250.14
IUPAC Namephenyl 2-diethylboranylperoxypropanoate
SMILESCCB(CC)OOC(C)C(=O)Oc1ccccc1
InChIInChI=1S/C13H19BO4/c1-4-14(5-2)18-17-11(3)13(15)16-12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3
InChIKeyHRUUNMHHVROQFS-UHFFFAOYSA-N
XLogP2.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.10
LogP ≤ 52.96
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl (2S)-2-methoxypropanoate
CID 12621314
phenyl 2-phenylmethoxypropanoate
CID 15731819
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
phenyl (2S)-2-[(4-iodophenyl)methoxy]propanoate
CID 142680696
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
phenyl 3-bromo-2-methylpentanoate
CID 151877652
phenyl 2-(4-hydroxyphenoxy)propanoate
CID 12919933
phenyl 2-hydroxy-3-methylbutanoate
CID 21199267
phenyl 2-hydroxypentanoate
CID 141237122
2-phenoxycarbonylpentanoic acid
CID 54073131
phenyl 2-(aminomethyl)butanoate
CID 174556274

Frequently Asked Questions

What is the IUPAC name of phenyl 2-diethylboranylperoxypropanoate?
The IUPAC name of phenyl 2-diethylboranylperoxypropanoate (CID 101050574) is phenyl 2-diethylboranylperoxypropanoate.
What is the SMILES notation for phenyl 2-diethylboranylperoxypropanoate?
The canonical SMILES for phenyl 2-diethylboranylperoxypropanoate is CCB(CC)OOC(C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-diethylboranylperoxypropanoate?
The InChIKey is HRUUNMHHVROQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO4/c1-4-14(5-2)18-17-11(3)13(15)16-12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3.
What are the key properties of phenyl 2-diethylboranylperoxypropanoate?
phenyl 2-diethylboranylperoxypropanoate has a molecular weight of 250.10 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-diethylboranylperoxypropanoate is sourced from PubChem (CID 101050574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).