[2-[(4-ethenylphenyl)methylperoxy]spiro[2.5]octan-6-yl] 4-ethenylbenzoate

C26H28O4 — CID 59071077

IUPAC[2-[(4-ethenylphenyl)methylperoxy]spiro[2.5]octan-6-yl] 4-ethenylbenzoate
SMILESC=Cc1ccc(COOC2CC23CCC(OC(=O)c2ccc(C=C)cc2)CC3)cc1
InChIInChI=1S/C26H28O4/c1-3-19-5-7-21(8-6-19)18-28-30-24-17-26(24)15-13-23(14-16-26)29-25(27)22-11-9-20(4-2)10-12-22/h3-12,23-24H,1-2,13-18H2
InChIKeyKFGSGAMAIXEUHL-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.98
Rot. Bonds8

About [2-[(4-ethenylphenyl)methylperoxy]spiro[2.5]octan-6-yl] 4-ethenylbenzoate

[2-[(4-ethenylphenyl)methylperoxy]spiro[2.5]octan-6-yl] 4-ethenylbenzoate (PubChem CID 59071077) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is [2-[(4-ethenylphenyl)methylperoxy]spiro[2.5]octan-6-yl] 4-ethenylbenzoate.

Molecular Properties

Compound Name[2-[(4-ethenylphenyl)methylperoxy]spiro[2.5]octan-6-yl] 4-ethenylbenzoate
PubChem CID59071077
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name[2-[(4-ethenylphenyl)methylperoxy]spiro[2.5]octan-6-yl] 4-ethenylbenzoate
SMILESC=Cc1ccc(COOC2CC23CCC(OC(=O)c2ccc(C=C)cc2)CC3)cc1
InChIInChI=1S/C26H28O4/c1-3-19-5-7-21(8-6-19)18-28-30-24-17-26(24)15-13-23(14-16-26)29-25(27)22-11-9-20(4-2)10-12-22/h3-12,23-24H,1-2,13-18H2
InChIKeyKFGSGAMAIXEUHL-UHFFFAOYSA-N
XLogP5.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(4-ethenylphenyl)methylperoxy]spiro[2.5]octan-6-yl] 4-ethenylbenzoate?
The IUPAC name of [2-[(4-ethenylphenyl)methylperoxy]spiro[2.5]octan-6-yl] 4-ethenylbenzoate (CID 59071077) is [2-[(4-ethenylphenyl)methylperoxy]spiro[2.5]octan-6-yl] 4-ethenylbenzoate.
What is the SMILES notation for [2-[(4-ethenylphenyl)methylperoxy]spiro[2.5]octan-6-yl] 4-ethenylbenzoate?
The canonical SMILES for [2-[(4-ethenylphenyl)methylperoxy]spiro[2.5]octan-6-yl] 4-ethenylbenzoate is C=Cc1ccc(COOC2CC23CCC(OC(=O)c2ccc(C=C)cc2)CC3)cc1.
What is the InChIKey of [2-[(4-ethenylphenyl)methylperoxy]spiro[2.5]octan-6-yl] 4-ethenylbenzoate?
The InChIKey is KFGSGAMAIXEUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-3-19-5-7-21(8-6-19)18-28-30-24-17-26(24)15-13-23(14-16-26)29-25(27)22-11-9-20(4-2)10-12-22/h3-12,23-24H,1-2,13-18H2.
What are the key properties of [2-[(4-ethenylphenyl)methylperoxy]spiro[2.5]octan-6-yl] 4-ethenylbenzoate?
[2-[(4-ethenylphenyl)methylperoxy]spiro[2.5]octan-6-yl] 4-ethenylbenzoate has a molecular weight of 404.51 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethenylphenyl)methylperoxy]spiro[2.5]octan-6-yl] 4-ethenylbenzoate is sourced from PubChem (CID 59071077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).