2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate

C14H19NO4 — CID 88822258

IUPAC2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate
SMILESCN(C)CCOOC(=O)C(O)=CCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-15(2)10-11-18-19-14(17)13(16)9-8-12-6-4-3-5-7-12/h3-7,9,16H,8,10-11H2,1-2H3
InChIKeyXUXCJIZRYGBYNA-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.71
Rot. Bonds7

About 2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate

2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate (PubChem CID 88822258) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate
PubChem CID88822258
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate
SMILESCN(C)CCOOC(=O)C(O)=CCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-15(2)10-11-18-19-14(17)13(16)9-8-12-6-4-3-5-7-12/h3-7,9,16H,8,10-11H2,1-2H3
InChIKeyXUXCJIZRYGBYNA-UHFFFAOYSA-N
XLogP1.71
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate
CID 70989975
ethyl 2-methyl-4-phenylbut-2-eneperoxoate
CID 173451384
methyl 2-methyl-4-phenylbut-2-eneperoxoate
CID 173164864
2-(dimethylamino)ethyl 2-phenylacetate;hydrochloride
CID 2930131
methyl (E)-2-methoxy-4-phenylbut-2-enoate
CID 11171761
2-(dimethylamino)ethyl 2-benzyl-3-phenylpropanoate;hydrochloride
CID 24834682
N,N-dimethyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
CID 70682052
2-(dimethylamino)ethyl prop-2-enoate;phenylmethanamine;hydrochloride
CID 174580927
2-(dimethylamino)ethyl N,N-dibenzylcarbamate;iodomethane
CID 21119463
phenyl 2-methyl-4-phenylbut-2-enoate
CID 174690725
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
2-(dimethylamino)ethyl benzoate;hydroiodide
CID 2752377

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate?
The IUPAC name of 2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate (CID 88822258) is 2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate is CN(C)CCOOC(=O)C(O)=CCc1ccccc1.
What is the InChIKey of 2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate?
The InChIKey is XUXCJIZRYGBYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-15(2)10-11-18-19-14(17)13(16)9-8-12-6-4-3-5-7-12/h3-7,9,16H,8,10-11H2,1-2H3.
What are the key properties of 2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate?
2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate has a molecular weight of 265.31 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate is sourced from PubChem (CID 88822258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).