ethyl 3-prop-2-enoyloxy-2-prop-2-enylperoxypropanoate

C11H16O6 — CID 58091841

IUPACethyl 3-prop-2-enoyloxy-2-prop-2-enylperoxypropanoate
SMILESC=CCOOC(COC(=O)C=C)C(=O)OCC
InChIInChI=1S/C11H16O6/c1-4-7-16-17-9(11(13)14-6-3)8-15-10(12)5-2/h4-5,9H,1-2,6-8H2,3H3
InChIKeyXEXRMCUKEUDUIN-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.78
Rot. Bonds9

About ethyl 3-prop-2-enoyloxy-2-prop-2-enylperoxypropanoate

ethyl 3-prop-2-enoyloxy-2-prop-2-enylperoxypropanoate (PubChem CID 58091841) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is ethyl 3-prop-2-enoyloxy-2-prop-2-enylperoxypropanoate.

Molecular Properties

Compound Nameethyl 3-prop-2-enoyloxy-2-prop-2-enylperoxypropanoate
PubChem CID58091841
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Nameethyl 3-prop-2-enoyloxy-2-prop-2-enylperoxypropanoate
SMILESC=CCOOC(COC(=O)C=C)C(=O)OCC
InChIInChI=1S/C11H16O6/c1-4-7-16-17-9(11(13)14-6-3)8-15-10(12)5-2/h4-5,9H,1-2,6-8H2,3H3
InChIKeyXEXRMCUKEUDUIN-UHFFFAOYSA-N
XLogP0.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.78
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': '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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Related Compounds

2-prop-2-enylperoxypropyl prop-2-enoate
CID 89014347
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;methanesulfonic acid
CID 159762482
ethene;ethyl prop-2-enoate;urea
CID 22098038
chloroethene;ethene;ethyl prop-2-enoate
CID 86733401
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
CID 174936944
ethyl prop-2-enoate;ethyl(trimethyl)azanium
CID 175893941
(2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate
CID 58091840

Frequently Asked Questions

What is the IUPAC name of ethyl 3-prop-2-enoyloxy-2-prop-2-enylperoxypropanoate?
The IUPAC name of ethyl 3-prop-2-enoyloxy-2-prop-2-enylperoxypropanoate (CID 58091841) is ethyl 3-prop-2-enoyloxy-2-prop-2-enylperoxypropanoate.
What is the SMILES notation for ethyl 3-prop-2-enoyloxy-2-prop-2-enylperoxypropanoate?
The canonical SMILES for ethyl 3-prop-2-enoyloxy-2-prop-2-enylperoxypropanoate is C=CCOOC(COC(=O)C=C)C(=O)OCC.
What is the InChIKey of ethyl 3-prop-2-enoyloxy-2-prop-2-enylperoxypropanoate?
The InChIKey is XEXRMCUKEUDUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-7-16-17-9(11(13)14-6-3)8-15-10(12)5-2/h4-5,9H,1-2,6-8H2,3H3.
What are the key properties of ethyl 3-prop-2-enoyloxy-2-prop-2-enylperoxypropanoate?
ethyl 3-prop-2-enoyloxy-2-prop-2-enylperoxypropanoate has a molecular weight of 244.24 g/mol, XLogP of 0.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-prop-2-enoyloxy-2-prop-2-enylperoxypropanoate is sourced from PubChem (CID 58091841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).