ethyl 2-methyl-2-[3-(2-methylprop-2-enylperoxy)propylperoxymethyl]butanoate

C15H28O6 — CID 21053418

IUPACethyl 2-methyl-2-[3-(2-methylprop-2-enylperoxy)propylperoxymethyl]butanoate
SMILESC=C(C)COOCCCOOCC(C)(CC)C(=O)OCC
InChIInChI=1S/C15H28O6/c1-6-15(5,14(16)17-7-2)12-21-19-10-8-9-18-20-11-13(3)4/h3,6-12H2,1-2,4-5H3
InChIKeyHKYJRRHQHUSEEO-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.83
Rot. Bonds13

About ethyl 2-methyl-2-[3-(2-methylprop-2-enylperoxy)propylperoxymethyl]butanoate

ethyl 2-methyl-2-[3-(2-methylprop-2-enylperoxy)propylperoxymethyl]butanoate (PubChem CID 21053418) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is ethyl 2-methyl-2-[3-(2-methylprop-2-enylperoxy)propylperoxymethyl]butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[3-(2-methylprop-2-enylperoxy)propylperoxymethyl]butanoate
PubChem CID21053418
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Nameethyl 2-methyl-2-[3-(2-methylprop-2-enylperoxy)propylperoxymethyl]butanoate
SMILESC=C(C)COOCCCOOCC(C)(CC)C(=O)OCC
InChIInChI=1S/C15H28O6/c1-6-15(5,14(16)17-7-2)12-21-19-10-8-9-18-20-11-13(3)4/h3,6-12H2,1-2,4-5H3
InChIKeyHKYJRRHQHUSEEO-UHFFFAOYSA-N
XLogP2.83
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]butanoate
CID 58175806
[2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate
CID 58715900
2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate
CID 20815860
ethyl 2-(ethoxycarbonyloxymethyl)-2-methylbutanoate
CID 122517287
1-O-ethyl 3-O-(2-methylprop-2-enyl) 2-tert-butylpropanedioate
CID 54268855
[3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 166789503
[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
ethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane
CID 144536218
[2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate
CID 59270009
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
CID 58612876
[3-[3-[3-[3-ethoxy-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;[3-[2-[2-(ethoxymethyl)-3-[2-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoyl]oxyethoxy]-2-[2-[2-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoyl]oxyethoxy]ethoxymethyl]propoxy]ethoxy]-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylbutanoate
CID 158892241

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[3-(2-methylprop-2-enylperoxy)propylperoxymethyl]butanoate?
The IUPAC name of ethyl 2-methyl-2-[3-(2-methylprop-2-enylperoxy)propylperoxymethyl]butanoate (CID 21053418) is ethyl 2-methyl-2-[3-(2-methylprop-2-enylperoxy)propylperoxymethyl]butanoate.
What is the SMILES notation for ethyl 2-methyl-2-[3-(2-methylprop-2-enylperoxy)propylperoxymethyl]butanoate?
The canonical SMILES for ethyl 2-methyl-2-[3-(2-methylprop-2-enylperoxy)propylperoxymethyl]butanoate is C=C(C)COOCCCOOCC(C)(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-2-[3-(2-methylprop-2-enylperoxy)propylperoxymethyl]butanoate?
The InChIKey is HKYJRRHQHUSEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6/c1-6-15(5,14(16)17-7-2)12-21-19-10-8-9-18-20-11-13(3)4/h3,6-12H2,1-2,4-5H3.
What are the key properties of ethyl 2-methyl-2-[3-(2-methylprop-2-enylperoxy)propylperoxymethyl]butanoate?
ethyl 2-methyl-2-[3-(2-methylprop-2-enylperoxy)propylperoxymethyl]butanoate has a molecular weight of 304.38 g/mol, XLogP of 2.83, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[3-(2-methylprop-2-enylperoxy)propylperoxymethyl]butanoate is sourced from PubChem (CID 21053418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).