[2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate

C16H20O4 — CID 89014344

IUPAC[2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate
SMILESC=C(C)COOC(COC(=O)C(=C)C)c1ccccc1
InChIInChI=1S/C16H20O4/c1-12(2)10-19-20-15(11-18-16(17)13(3)4)14-8-6-5-7-9-14/h5-9,15H,1,3,10-11H2,2,4H3
InChIKeyHHUNJSFKRQXPNW-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.37
Rot. Bonds8

About [2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate

[2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate (PubChem CID 89014344) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is [2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate
PubChem CID89014344
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name[2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate
SMILESC=C(C)COOC(COC(=O)C(=C)C)c1ccccc1
InChIInChI=1S/C16H20O4/c1-12(2)10-19-20-15(11-18-16(17)13(3)4)14-8-6-5-7-9-14/h5-9,15H,1,3,10-11H2,2,4H3
InChIKeyHHUNJSFKRQXPNW-UHFFFAOYSA-N
XLogP3.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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'}

Analyze [2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

(2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate
CID 59781925
2-methylprop-2-enyl 2,2-diphenylacetate
CID 135086240
(2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate
CID 58091840
[2-phenyl-3-tris(trimethylsilyloxy)silylpropyl] 2-methylprop-2-enoate
CID 148549656
3-benzhydryloxysilylpropyl 2-methylprop-2-enoate
CID 154510518
(2-methyl-3-phenoxypropyl) 2-methylprop-2-enoate
CID 59969147
1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate
CID 175128575
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318
3-benzhydrylsilylpropyl 2-methylprop-2-enoate
CID 152767258
CID 175978198
CID 175978198
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide
CID 175823134

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate (CID 89014344) is [2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate is C=C(C)COOC(COC(=O)C(=C)C)c1ccccc1.
What is the InChIKey of [2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate?
The InChIKey is HHUNJSFKRQXPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-12(2)10-19-20-15(11-18-16(17)13(3)4)14-8-6-5-7-9-14/h5-9,15H,1,3,10-11H2,2,4H3.
What are the key properties of [2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate?
[2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate has a molecular weight of 276.33 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89014344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).