ethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate

C16H21NO4 — CID 71460652

IUPACethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate
SMILESCCOC(=O)C(C#N)(Cc1ccccc1)OOC(C)(C)C
InChIInChI=1S/C16H21NO4/c1-5-19-14(18)16(12-17,21-20-15(2,3)4)11-13-9-7-6-8-10-13/h6-10H,5,11H2,1-4H3
InChIKeyYHPBMZFJVZRCER-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.80
Rot. Bonds6

About ethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate

ethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate (PubChem CID 71460652) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate
PubChem CID71460652
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate
SMILESCCOC(=O)C(C#N)(Cc1ccccc1)OOC(C)(C)C
InChIInChI=1S/C16H21NO4/c1-5-19-14(18)16(12-17,21-20-15(2,3)4)11-13-9-7-6-8-10-13/h6-10H,5,11H2,1-4H3
InChIKeyYHPBMZFJVZRCER-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
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'}

Analyze ethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate?
The IUPAC name of ethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate (CID 71460652) is ethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate?
The canonical SMILES for ethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate is CCOC(=O)C(C#N)(Cc1ccccc1)OOC(C)(C)C.
What is the InChIKey of ethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate?
The InChIKey is YHPBMZFJVZRCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-19-14(18)16(12-17,21-20-15(2,3)4)11-13-9-7-6-8-10-13/h6-10H,5,11H2,1-4H3.
What are the key properties of ethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate?
ethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate has a molecular weight of 291.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate is sourced from PubChem (CID 71460652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).