bis[(2-methylpropan-2-yl)oxy] (E)-2-propan-2-ylbut-2-enediperoxoate

C15H26O8 — CID 87827614

IUPACbis[(2-methylpropan-2-yl)oxy] (E)-2-propan-2-ylbut-2-enediperoxoate
SMILESCC(C)/C(=C\C(=O)OOOC(C)(C)C)C(=O)OOOC(C)(C)C
InChIInChI=1S/C15H26O8/c1-10(2)11(13(17)19-23-21-15(6,7)8)9-12(16)18-22-20-14(3,4)5/h9-10H,1-8H3/b11-9+
InChIKeyIUNFMDZGNSIXPF-PKNBQFBNSA-N
MW334.37 g/mol
LogP2.98
Rot. Bonds7

About bis[(2-methylpropan-2-yl)oxy] (E)-2-propan-2-ylbut-2-enediperoxoate

bis[(2-methylpropan-2-yl)oxy] (E)-2-propan-2-ylbut-2-enediperoxoate (PubChem CID 87827614) has the molecular formula C15H26O8 and a molecular weight of 334.37 g/mol. Its IUPAC name is bis[(2-methylpropan-2-yl)oxy] (E)-2-propan-2-ylbut-2-enediperoxoate.

Molecular Properties

Compound Namebis[(2-methylpropan-2-yl)oxy] (E)-2-propan-2-ylbut-2-enediperoxoate
PubChem CID87827614
Molecular FormulaC15H26O8
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Namebis[(2-methylpropan-2-yl)oxy] (E)-2-propan-2-ylbut-2-enediperoxoate
SMILESCC(C)/C(=C\C(=O)OOOC(C)(C)C)C(=O)OOOC(C)(C)C
InChIInChI=1S/C15H26O8/c1-10(2)11(13(17)19-23-21-15(6,7)8)9-12(16)18-22-20-14(3,4)5/h9-10H,1-8H3/b11-9+
InChIKeyIUNFMDZGNSIXPF-PKNBQFBNSA-N
XLogP2.98
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 bis[(2-methylpropan-2-yl)oxy] (E)-2-propan-2-ylbut-2-enediperoxoate?
The IUPAC name of bis[(2-methylpropan-2-yl)oxy] (E)-2-propan-2-ylbut-2-enediperoxoate (CID 87827614) is bis[(2-methylpropan-2-yl)oxy] (E)-2-propan-2-ylbut-2-enediperoxoate.
What is the SMILES notation for bis[(2-methylpropan-2-yl)oxy] (E)-2-propan-2-ylbut-2-enediperoxoate?
The canonical SMILES for bis[(2-methylpropan-2-yl)oxy] (E)-2-propan-2-ylbut-2-enediperoxoate is CC(C)/C(=C\C(=O)OOOC(C)(C)C)C(=O)OOOC(C)(C)C.
What is the InChIKey of bis[(2-methylpropan-2-yl)oxy] (E)-2-propan-2-ylbut-2-enediperoxoate?
The InChIKey is IUNFMDZGNSIXPF-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H26O8/c1-10(2)11(13(17)19-23-21-15(6,7)8)9-12(16)18-22-20-14(3,4)5/h9-10H,1-8H3/b11-9+.
What are the key properties of bis[(2-methylpropan-2-yl)oxy] (E)-2-propan-2-ylbut-2-enediperoxoate?
bis[(2-methylpropan-2-yl)oxy] (E)-2-propan-2-ylbut-2-enediperoxoate has a molecular weight of 334.37 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-methylpropan-2-yl)oxy] (E)-2-propan-2-ylbut-2-enediperoxoate is sourced from PubChem (CID 87827614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).