[3-ethoxy-1-(2-methylprop-2-enylperoxy)-3-oxopropyl] 2-methylprop-2-enoate

C13H20O6 — CID 59310275

IUPAC[3-ethoxy-1-(2-methylprop-2-enylperoxy)-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)COOC(CC(=O)OCC)OC(=O)C(=C)C
InChIInChI=1S/C13H20O6/c1-6-16-11(14)7-12(18-13(15)10(4)5)19-17-8-9(2)3/h12H,2,4,6-8H2,1,3,5H3
InChIKeyGERMBGBORJMTCL-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.91
Rot. Bonds9

About [3-ethoxy-1-(2-methylprop-2-enylperoxy)-3-oxopropyl] 2-methylprop-2-enoate

[3-ethoxy-1-(2-methylprop-2-enylperoxy)-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 59310275) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is [3-ethoxy-1-(2-methylprop-2-enylperoxy)-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-ethoxy-1-(2-methylprop-2-enylperoxy)-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID59310275
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name[3-ethoxy-1-(2-methylprop-2-enylperoxy)-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)COOC(CC(=O)OCC)OC(=O)C(=C)C
InChIInChI=1S/C13H20O6/c1-6-16-11(14)7-12(18-13(15)10(4)5)19-17-8-9(2)3/h12H,2,4,6-8H2,1,3,5H3
InChIKeyGERMBGBORJMTCL-UHFFFAOYSA-N
XLogP1.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-1-(2-methylprop-2-enylperoxy)-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-ethoxy-1-(2-methylprop-2-enylperoxy)-3-oxopropyl] 2-methylprop-2-enoate (CID 59310275) is [3-ethoxy-1-(2-methylprop-2-enylperoxy)-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-ethoxy-1-(2-methylprop-2-enylperoxy)-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-ethoxy-1-(2-methylprop-2-enylperoxy)-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)COOC(CC(=O)OCC)OC(=O)C(=C)C.
What is the InChIKey of [3-ethoxy-1-(2-methylprop-2-enylperoxy)-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is GERMBGBORJMTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-6-16-11(14)7-12(18-13(15)10(4)5)19-17-8-9(2)3/h12H,2,4,6-8H2,1,3,5H3.
What are the key properties of [3-ethoxy-1-(2-methylprop-2-enylperoxy)-3-oxopropyl] 2-methylprop-2-enoate?
[3-ethoxy-1-(2-methylprop-2-enylperoxy)-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 1.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-1-(2-methylprop-2-enylperoxy)-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59310275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).