2-[1-[(E)-hydroperoxydiazenyl]-1-phenylethoxy]ethyl 2,2-dimethylbutanoate

C16H24N2O5 — CID 58946993

IUPAC2-[1-[(E)-hydroperoxydiazenyl]-1-phenylethoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC(C)(/N=N/OO)c1ccccc1
InChIInChI=1S/C16H24N2O5/c1-5-15(2,3)14(19)21-11-12-22-16(4,17-18-23-20)13-9-7-6-8-10-13/h6-10,20H,5,11-12H2,1-4H3/b18-17+
InChIKeyQBPFQZOIAHUDGG-ISLYRVAYSA-N
MW324.38 g/mol
LogP3.71
Rot. Bonds9

About 2-[1-[(E)-hydroperoxydiazenyl]-1-phenylethoxy]ethyl 2,2-dimethylbutanoate

2-[1-[(E)-hydroperoxydiazenyl]-1-phenylethoxy]ethyl 2,2-dimethylbutanoate (PubChem CID 58946993) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[1-[(E)-hydroperoxydiazenyl]-1-phenylethoxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[1-[(E)-hydroperoxydiazenyl]-1-phenylethoxy]ethyl 2,2-dimethylbutanoate
PubChem CID58946993
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name2-[1-[(E)-hydroperoxydiazenyl]-1-phenylethoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC(C)(/N=N/OO)c1ccccc1
InChIInChI=1S/C16H24N2O5/c1-5-15(2,3)14(19)21-11-12-22-16(4,17-18-23-20)13-9-7-6-8-10-13/h6-10,20H,5,11-12H2,1-4H3/b18-17+
InChIKeyQBPFQZOIAHUDGG-ISLYRVAYSA-N
XLogP3.71
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654615
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001
2-(2,2-dimethylbutanoyloxy)ethyl 2-hydroxybenzoate
CID 58887334
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium
CID 59513253
2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654620
2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate
CID 159462856
benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium
CID 23545031
2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate
CID 89254622
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841
2-chloroethyl 2-methyl-2-phenylpropanoate
CID 12842805

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-hydroperoxydiazenyl]-1-phenylethoxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[1-[(E)-hydroperoxydiazenyl]-1-phenylethoxy]ethyl 2,2-dimethylbutanoate (CID 58946993) is 2-[1-[(E)-hydroperoxydiazenyl]-1-phenylethoxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[1-[(E)-hydroperoxydiazenyl]-1-phenylethoxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[1-[(E)-hydroperoxydiazenyl]-1-phenylethoxy]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOC(C)(/N=N/OO)c1ccccc1.
What is the InChIKey of 2-[1-[(E)-hydroperoxydiazenyl]-1-phenylethoxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is QBPFQZOIAHUDGG-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-5-15(2,3)14(19)21-11-12-22-16(4,17-18-23-20)13-9-7-6-8-10-13/h6-10,20H,5,11-12H2,1-4H3/b18-17+.
What are the key properties of 2-[1-[(E)-hydroperoxydiazenyl]-1-phenylethoxy]ethyl 2,2-dimethylbutanoate?
2-[1-[(E)-hydroperoxydiazenyl]-1-phenylethoxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 324.38 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-hydroperoxydiazenyl]-1-phenylethoxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58946993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).