2-methylpentan-2-ylperoxy benzenecarboperoxoate

C13H18O5 — CID 150013958

IUPAC2-methylpentan-2-ylperoxy benzenecarboperoxoate
SMILESCCCC(C)(C)OOOOC(=O)c1ccccc1
InChIInChI=1S/C13H18O5/c1-4-10-13(2,3)16-18-17-15-12(14)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
InChIKeyDDWGRFOBQFDREG-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.22
Rot. Bonds7

About 2-methylpentan-2-ylperoxy benzenecarboperoxoate

2-methylpentan-2-ylperoxy benzenecarboperoxoate (PubChem CID 150013958) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-methylpentan-2-ylperoxy benzenecarboperoxoate.

Molecular Properties

Compound Name2-methylpentan-2-ylperoxy benzenecarboperoxoate
PubChem CID150013958
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-methylpentan-2-ylperoxy benzenecarboperoxoate
SMILESCCCC(C)(C)OOOOC(=O)c1ccccc1
InChIInChI=1S/C13H18O5/c1-4-10-13(2,3)16-18-17-15-12(14)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
InChIKeyDDWGRFOBQFDREG-UHFFFAOYSA-N
XLogP3.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.22
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

2-methyldodecan-2-yloxy benzenecarboperoxoate
CID 174353000
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one
CID 163527155
2-(2-methylpentan-2-yl)benzenecarboperoxoic acid;2-methylpentan-2-yloxy benzenecarboperoxoate
CID 161445179
tert-butylperoxy benzenecarboperoxoate
CID 19065300
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane
CID 174814619
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
CID 21188236
3-ethylhexan-3-yl benzenecarboperoxoate
CID 101304467
butane;2-phenylpropan-2-yl benzenecarboperoxoate
CID 174772868
acetylperoxy benzenecarboperoxoate
CID 154134678
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
3-ethylpentan-3-yl benzenecarboperoxoate
CID 101304466

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-ylperoxy benzenecarboperoxoate?
The IUPAC name of 2-methylpentan-2-ylperoxy benzenecarboperoxoate (CID 150013958) is 2-methylpentan-2-ylperoxy benzenecarboperoxoate.
What is the SMILES notation for 2-methylpentan-2-ylperoxy benzenecarboperoxoate?
The canonical SMILES for 2-methylpentan-2-ylperoxy benzenecarboperoxoate is CCCC(C)(C)OOOOC(=O)c1ccccc1.
What is the InChIKey of 2-methylpentan-2-ylperoxy benzenecarboperoxoate?
The InChIKey is DDWGRFOBQFDREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-10-13(2,3)16-18-17-15-12(14)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3.
What are the key properties of 2-methylpentan-2-ylperoxy benzenecarboperoxoate?
2-methylpentan-2-ylperoxy benzenecarboperoxoate has a molecular weight of 254.28 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-ylperoxy benzenecarboperoxoate is sourced from PubChem (CID 150013958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).