butane;2-phenylpropan-2-yl benzenecarboperoxoate

C20H26O3 — CID 174772868

IUPACbutane;2-phenylpropan-2-yl benzenecarboperoxoate
SMILESCC(C)(OOC(=O)c1ccccc1)c1ccccc1.CCCC
InChIInChI=1S/C16H16O3.C4H10/c1-16(2,14-11-7-4-8-12-14)19-18-15(17)13-9-5-3-6-10-13;1-3-4-2/h3-12H,1-2H3;3-4H2,1-2H3
InChIKeyUKQQJKQXWAFKDM-UHFFFAOYSA-N
MW314.42 g/mol
LogP5.52
Rot. Bonds5

About butane;2-phenylpropan-2-yl benzenecarboperoxoate

butane;2-phenylpropan-2-yl benzenecarboperoxoate (PubChem CID 174772868) has the molecular formula C20H26O3 and a molecular weight of 314.42 g/mol. Its IUPAC name is butane;2-phenylpropan-2-yl benzenecarboperoxoate.

Molecular Properties

Compound Namebutane;2-phenylpropan-2-yl benzenecarboperoxoate
PubChem CID174772868
Molecular FormulaC20H26O3
Molecular Weight314.42 g/mol
Exact Mass314.19
IUPAC Namebutane;2-phenylpropan-2-yl benzenecarboperoxoate
SMILESCC(C)(OOC(=O)c1ccccc1)c1ccccc1.CCCC
InChIInChI=1S/C16H16O3.C4H10/c1-16(2,14-11-7-4-8-12-14)19-18-15(17)13-9-5-3-6-10-13;1-3-4-2/h3-12H,1-2H3;3-4H2,1-2H3
InChIKeyUKQQJKQXWAFKDM-UHFFFAOYSA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.42
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methylpropan-2-yl)oxy benzenecarboperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174533693
3-ethylpentan-3-yl benzenecarboperoxoate
CID 101304466
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one
CID 163527155
3-ethylhexan-3-yl benzenecarboperoxoate
CID 101304467
2-phenylpropan-2-yl dodecaneperoxoate
CID 139990274
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
(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
2-methylpentan-2-ylperoxy benzenecarboperoxoate
CID 150013958
2-methyldodecan-2-yloxy benzenecarboperoxoate
CID 174353000
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638

Frequently Asked Questions

What is the IUPAC name of butane;2-phenylpropan-2-yl benzenecarboperoxoate?
The IUPAC name of butane;2-phenylpropan-2-yl benzenecarboperoxoate (CID 174772868) is butane;2-phenylpropan-2-yl benzenecarboperoxoate.
What is the SMILES notation for butane;2-phenylpropan-2-yl benzenecarboperoxoate?
The canonical SMILES for butane;2-phenylpropan-2-yl benzenecarboperoxoate is CC(C)(OOC(=O)c1ccccc1)c1ccccc1.CCCC.
What is the InChIKey of butane;2-phenylpropan-2-yl benzenecarboperoxoate?
The InChIKey is UKQQJKQXWAFKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3.C4H10/c1-16(2,14-11-7-4-8-12-14)19-18-15(17)13-9-5-3-6-10-13;1-3-4-2/h3-12H,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;2-phenylpropan-2-yl benzenecarboperoxoate?
butane;2-phenylpropan-2-yl benzenecarboperoxoate has a molecular weight of 314.42 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-phenylpropan-2-yl benzenecarboperoxoate is sourced from PubChem (CID 174772868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).