ethyl (E)-4-(2-methoxypropan-2-ylperoxy)-2-methyloct-2-enoate

C15H28O5 — CID 14891050

IUPACethyl (E)-4-(2-methoxypropan-2-ylperoxy)-2-methyloct-2-enoate
SMILESCCCCC(/C=C(\C)C(=O)OCC)OOC(C)(C)OC
InChIInChI=1S/C15H28O5/c1-7-9-10-13(19-20-15(4,5)17-6)11-12(3)14(16)18-8-2/h11,13H,7-10H2,1-6H3/b12-11+
InChIKeyATQKGQJVFDVKIU-VAWYXSNFSA-N
MW288.38 g/mol
LogP3.39
Rot. Bonds10

About ethyl (E)-4-(2-methoxypropan-2-ylperoxy)-2-methyloct-2-enoate

ethyl (E)-4-(2-methoxypropan-2-ylperoxy)-2-methyloct-2-enoate (PubChem CID 14891050) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is ethyl (E)-4-(2-methoxypropan-2-ylperoxy)-2-methyloct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-methoxypropan-2-ylperoxy)-2-methyloct-2-enoate
PubChem CID14891050
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Nameethyl (E)-4-(2-methoxypropan-2-ylperoxy)-2-methyloct-2-enoate
SMILESCCCCC(/C=C(\C)C(=O)OCC)OOC(C)(C)OC
InChIInChI=1S/C15H28O5/c1-7-9-10-13(19-20-15(4,5)17-6)11-12(3)14(16)18-8-2/h11,13H,7-10H2,1-6H3/b12-11+
InChIKeyATQKGQJVFDVKIU-VAWYXSNFSA-N
XLogP3.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 ethyl (E)-4-(2-methoxypropan-2-ylperoxy)-2-methyloct-2-enoate?
The IUPAC name of ethyl (E)-4-(2-methoxypropan-2-ylperoxy)-2-methyloct-2-enoate (CID 14891050) is ethyl (E)-4-(2-methoxypropan-2-ylperoxy)-2-methyloct-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-methoxypropan-2-ylperoxy)-2-methyloct-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-methoxypropan-2-ylperoxy)-2-methyloct-2-enoate is CCCCC(/C=C(\C)C(=O)OCC)OOC(C)(C)OC.
What is the InChIKey of ethyl (E)-4-(2-methoxypropan-2-ylperoxy)-2-methyloct-2-enoate?
The InChIKey is ATQKGQJVFDVKIU-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H28O5/c1-7-9-10-13(19-20-15(4,5)17-6)11-12(3)14(16)18-8-2/h11,13H,7-10H2,1-6H3/b12-11+.
What are the key properties of ethyl (E)-4-(2-methoxypropan-2-ylperoxy)-2-methyloct-2-enoate?
ethyl (E)-4-(2-methoxypropan-2-ylperoxy)-2-methyloct-2-enoate has a molecular weight of 288.38 g/mol, XLogP of 3.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-methoxypropan-2-ylperoxy)-2-methyloct-2-enoate is sourced from PubChem (CID 14891050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).