ethyl 3-tert-butylperoxy-3-cyano-3-phenylpropanoate

C16H21NO4 — CID 14669672

IUPACethyl 3-tert-butylperoxy-3-cyano-3-phenylpropanoate
SMILESCCOC(=O)CC(C#N)(OOC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-5-19-14(18)11-16(12-17,21-20-15(2,3)4)13-9-7-6-8-10-13/h6-10H,5,11H2,1-4H3
InChIKeyJCAWFKXJQKZMMB-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.11
Rot. Bonds6

About ethyl 3-tert-butylperoxy-3-cyano-3-phenylpropanoate

ethyl 3-tert-butylperoxy-3-cyano-3-phenylpropanoate (PubChem CID 14669672) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 3-tert-butylperoxy-3-cyano-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-tert-butylperoxy-3-cyano-3-phenylpropanoate
PubChem CID14669672
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 3-tert-butylperoxy-3-cyano-3-phenylpropanoate
SMILESCCOC(=O)CC(C#N)(OOC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-5-19-14(18)11-16(12-17,21-20-15(2,3)4)13-9-7-6-8-10-13/h6-10H,5,11H2,1-4H3
InChIKeyJCAWFKXJQKZMMB-UHFFFAOYSA-N
XLogP3.11
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

Ethyl phenylcyanoacetate
CID 95298
1,3-Diethyl 2-(cyanophenylmethyl)propanedioate
CID 658508
Ethyl 3-hydroxy-3-phenylbutanoate
CID 220801
Ethyl 3-hydroxy-3,3-diphenylpropanoate
CID 226208
benzyl 2-[(3S,6S)-6-(2-cyanoethenyl)dioxan-3-yl]acetate
CID 57395452
Ethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate
CID 71460652
Ethyl (r)-3-hydroxy-3-phenylbutanoate
CID 747614
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
Ethyl 3-hydroxy-2-methyl-3-phenylbutanoate
CID 298854
4-Cyano-2-phenylbutanoic acid ethyl ester
CID 11074826
Diethyl (4-cyanophenyl)propanedioate
CID 11737076
Tert-butyl 3-cyano-3-phenylpropanoate
CID 12808131

Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butylperoxy-3-cyano-3-phenylpropanoate?
The IUPAC name of ethyl 3-tert-butylperoxy-3-cyano-3-phenylpropanoate (CID 14669672) is ethyl 3-tert-butylperoxy-3-cyano-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-tert-butylperoxy-3-cyano-3-phenylpropanoate?
The canonical SMILES for ethyl 3-tert-butylperoxy-3-cyano-3-phenylpropanoate is CCOC(=O)CC(C#N)(OOC(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl 3-tert-butylperoxy-3-cyano-3-phenylpropanoate?
The InChIKey is JCAWFKXJQKZMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-19-14(18)11-16(12-17,21-20-15(2,3)4)13-9-7-6-8-10-13/h6-10H,5,11H2,1-4H3.
What are the key properties of ethyl 3-tert-butylperoxy-3-cyano-3-phenylpropanoate?
ethyl 3-tert-butylperoxy-3-cyano-3-phenylpropanoate has a molecular weight of 291.35 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butylperoxy-3-cyano-3-phenylpropanoate is sourced from PubChem (CID 14669672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).