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

C14H26O5 — CID 14891047

IUPACethyl (E)-4-(2-methoxypropan-2-ylperoxy)oct-2-enoate
SMILESCCCCC(/C=C/C(=O)OCC)OOC(C)(C)OC
InChIInChI=1S/C14H26O5/c1-6-8-9-12(10-11-13(15)17-7-2)18-19-14(3,4)16-5/h10-12H,6-9H2,1-5H3/b11-10+
InChIKeyNIUBZBVIQZADLV-ZHACJKMWSA-N
MW274.36 g/mol
LogP3.00
Rot. Bonds10

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

ethyl (E)-4-(2-methoxypropan-2-ylperoxy)oct-2-enoate (PubChem CID 14891047) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl (E)-4-(2-methoxypropan-2-ylperoxy)oct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-methoxypropan-2-ylperoxy)oct-2-enoate
PubChem CID14891047
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Nameethyl (E)-4-(2-methoxypropan-2-ylperoxy)oct-2-enoate
SMILESCCCCC(/C=C/C(=O)OCC)OOC(C)(C)OC
InChIInChI=1S/C14H26O5/c1-6-8-9-12(10-11-13(15)17-7-2)18-19-14(3,4)16-5/h10-12H,6-9H2,1-5H3/b11-10+
InChIKeyNIUBZBVIQZADLV-ZHACJKMWSA-N
XLogP3.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.00
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)oct-2-enoate?
The IUPAC name of ethyl (E)-4-(2-methoxypropan-2-ylperoxy)oct-2-enoate (CID 14891047) is ethyl (E)-4-(2-methoxypropan-2-ylperoxy)oct-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-methoxypropan-2-ylperoxy)oct-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-methoxypropan-2-ylperoxy)oct-2-enoate is CCCCC(/C=C/C(=O)OCC)OOC(C)(C)OC.
What is the InChIKey of ethyl (E)-4-(2-methoxypropan-2-ylperoxy)oct-2-enoate?
The InChIKey is NIUBZBVIQZADLV-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H26O5/c1-6-8-9-12(10-11-13(15)17-7-2)18-19-14(3,4)16-5/h10-12H,6-9H2,1-5H3/b11-10+.
What are the key properties of ethyl (E)-4-(2-methoxypropan-2-ylperoxy)oct-2-enoate?
ethyl (E)-4-(2-methoxypropan-2-ylperoxy)oct-2-enoate has a molecular weight of 274.36 g/mol, XLogP of 3.00, 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)oct-2-enoate is sourced from PubChem (CID 14891047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).