tert-butyl 4-benzoylbenzenecarboperoxoate

C18H18O4 — CID 13494638

IUPACtert-butyl 4-benzoylbenzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H18O4/c1-18(2,3)22-21-17(20)15-11-9-14(10-12-15)16(19)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyVWJGHOOJBRPAHY-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl 4-benzoylbenzenecarboperoxoate

tert-butyl 4-benzoylbenzenecarboperoxoate (PubChem CID 13494638) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is tert-butyl 4-benzoylbenzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl 4-benzoylbenzenecarboperoxoate
PubChem CID13494638
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Nametert-butyl 4-benzoylbenzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H18O4/c1-18(2,3)22-21-17(20)15-11-9-14(10-12-15)16(19)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyVWJGHOOJBRPAHY-UHFFFAOYSA-N
XLogP3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.80
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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Related Compounds

benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
tert-butylperoxy benzenecarboperoxoate
CID 19065300
(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
2,2-dimethylpropane;diphenylmethanone
CID 159191976
2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate
CID 139777636
tert-butyl 4-(bromomethyl)benzenecarboperoxoate
CID 14205062
(2-methylpropan-2-yl)oxy benzenecarboperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174533693
3-ethylpentan-3-yl benzenecarboperoxoate
CID 101304466
tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate
CID 88691683
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzoylbenzenecarboperoxoate?
The IUPAC name of tert-butyl 4-benzoylbenzenecarboperoxoate (CID 13494638) is tert-butyl 4-benzoylbenzenecarboperoxoate.
What is the SMILES notation for tert-butyl 4-benzoylbenzenecarboperoxoate?
The canonical SMILES for tert-butyl 4-benzoylbenzenecarboperoxoate is CC(C)(C)OOC(=O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 4-benzoylbenzenecarboperoxoate?
The InChIKey is VWJGHOOJBRPAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-18(2,3)22-21-17(20)15-11-9-14(10-12-15)16(19)13-7-5-4-6-8-13/h4-12H,1-3H3.
What are the key properties of tert-butyl 4-benzoylbenzenecarboperoxoate?
tert-butyl 4-benzoylbenzenecarboperoxoate has a molecular weight of 298.34 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzoylbenzenecarboperoxoate is sourced from PubChem (CID 13494638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).