2-ethenylperoxy-1,1-diethoxyethane

C8H16O4 — CID 54080540

IUPAC2-ethenylperoxy-1,1-diethoxyethane
SMILESC=COOCC(OCC)OCC
InChIInChI=1S/C8H16O4/c1-4-9-8(10-5-2)7-12-11-6-3/h6,8H,3-5,7H2,1-2H3
InChIKeyMMUATKXMLQGNHY-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.48
Rot. Bonds8

About 2-ethenylperoxy-1,1-diethoxyethane

2-ethenylperoxy-1,1-diethoxyethane (PubChem CID 54080540) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2-ethenylperoxy-1,1-diethoxyethane.

Molecular Properties

Compound Name2-ethenylperoxy-1,1-diethoxyethane
PubChem CID54080540
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name2-ethenylperoxy-1,1-diethoxyethane
SMILESC=COOCC(OCC)OCC
InChIInChI=1S/C8H16O4/c1-4-9-8(10-5-2)7-12-11-6-3/h6,8H,3-5,7H2,1-2H3
InChIKeyMMUATKXMLQGNHY-UHFFFAOYSA-N
XLogP1.48
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-ethenylperoxy-1,1-diethoxyethane?
The IUPAC name of 2-ethenylperoxy-1,1-diethoxyethane (CID 54080540) is 2-ethenylperoxy-1,1-diethoxyethane.
What is the SMILES notation for 2-ethenylperoxy-1,1-diethoxyethane?
The canonical SMILES for 2-ethenylperoxy-1,1-diethoxyethane is C=COOCC(OCC)OCC.
What is the InChIKey of 2-ethenylperoxy-1,1-diethoxyethane?
The InChIKey is MMUATKXMLQGNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-4-9-8(10-5-2)7-12-11-6-3/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 2-ethenylperoxy-1,1-diethoxyethane?
2-ethenylperoxy-1,1-diethoxyethane has a molecular weight of 176.21 g/mol, XLogP of 1.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylperoxy-1,1-diethoxyethane is sourced from PubChem (CID 54080540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).