tert-butylperoxy benzenecarboperoxoate

C11H14O5 — CID 19065300

IUPACtert-butylperoxy benzenecarboperoxoate
SMILESCC(C)(C)OOOOC(=O)c1ccccc1
InChIInChI=1S/C11H14O5/c1-11(2,3)14-16-15-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyYACJDZYXDSUVIE-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.44
Rot. Bonds4

About tert-butylperoxy benzenecarboperoxoate

tert-butylperoxy benzenecarboperoxoate (PubChem CID 19065300) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is tert-butylperoxy benzenecarboperoxoate.

Molecular Properties

Compound Nametert-butylperoxy benzenecarboperoxoate
PubChem CID19065300
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Nametert-butylperoxy benzenecarboperoxoate
SMILESCC(C)(C)OOOOC(=O)c1ccccc1
InChIInChI=1S/C11H14O5/c1-11(2,3)14-16-15-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyYACJDZYXDSUVIE-UHFFFAOYSA-N
XLogP2.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
(2-methylpropan-2-yl)oxy benzenecarboperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174533693
2-methylpentan-2-ylperoxy benzenecarboperoxoate
CID 150013958
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
acetylperoxy benzenecarboperoxoate
CID 154134678
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
CID 21188236
benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane
CID 174814619
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one
CID 163527155
benzoyl benzenecarboperoxoate;hydron
CID 20524010
argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641

Frequently Asked Questions

What is the IUPAC name of tert-butylperoxy benzenecarboperoxoate?
The IUPAC name of tert-butylperoxy benzenecarboperoxoate (CID 19065300) is tert-butylperoxy benzenecarboperoxoate.
What is the SMILES notation for tert-butylperoxy benzenecarboperoxoate?
The canonical SMILES for tert-butylperoxy benzenecarboperoxoate is CC(C)(C)OOOOC(=O)c1ccccc1.
What is the InChIKey of tert-butylperoxy benzenecarboperoxoate?
The InChIKey is YACJDZYXDSUVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-11(2,3)14-16-15-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of tert-butylperoxy benzenecarboperoxoate?
tert-butylperoxy benzenecarboperoxoate has a molecular weight of 226.23 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylperoxy benzenecarboperoxoate is sourced from PubChem (CID 19065300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).