1-tert-butylperoxycarbonyl-5-(4-tert-butylperoxycarbonylbenzoyl)cyclohexa-2,4-diene-1,2-dicarboxylic acid

C25H28O11 — CID 21289218

IUPAC1-tert-butylperoxycarbonyl-5-(4-tert-butylperoxycarbonylbenzoyl)cyclohexa-2,4-diene-1,2-dicarboxylic acid
SMILESCC(C)(C)OOC(=O)c1ccc(C(=O)C2=CC=C(C(=O)O)C(C(=O)O)(C(=O)OOC(C)(C)C)C2)cc1
InChIInChI=1S/C25H28O11/c1-23(2,3)35-33-20(29)15-9-7-14(8-10-15)18(26)16-11-12-17(19(27)28)25(13-16,21(30)31)22(32)34-36-24(4,5)6/h7-12H,13H2,1-6H3,(H,27,28)(H,30,31)
InChIKeyRALCPJLIGKAJAF-UHFFFAOYSA-N
MW504.49 g/mol
LogP3.44
Rot. Bonds8

About 1-tert-butylperoxycarbonyl-5-(4-tert-butylperoxycarbonylbenzoyl)cyclohexa-2,4-diene-1,2-dicarboxylic acid

1-tert-butylperoxycarbonyl-5-(4-tert-butylperoxycarbonylbenzoyl)cyclohexa-2,4-diene-1,2-dicarboxylic acid (PubChem CID 21289218) has the molecular formula C25H28O11 and a molecular weight of 504.49 g/mol. Its IUPAC name is 1-tert-butylperoxycarbonyl-5-(4-tert-butylperoxycarbonylbenzoyl)cyclohexa-2,4-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-tert-butylperoxycarbonyl-5-(4-tert-butylperoxycarbonylbenzoyl)cyclohexa-2,4-diene-1,2-dicarboxylic acid
PubChem CID21289218
Molecular FormulaC25H28O11
Molecular Weight504.49 g/mol
Exact Mass504.16
IUPAC Name1-tert-butylperoxycarbonyl-5-(4-tert-butylperoxycarbonylbenzoyl)cyclohexa-2,4-diene-1,2-dicarboxylic acid
SMILESCC(C)(C)OOC(=O)c1ccc(C(=O)C2=CC=C(C(=O)O)C(C(=O)O)(C(=O)OOC(C)(C)C)C2)cc1
InChIInChI=1S/C25H28O11/c1-23(2,3)35-33-20(29)15-9-7-14(8-10-15)18(26)16-11-12-17(19(27)28)25(13-16,21(30)31)22(32)34-36-24(4,5)6/h7-12H,13H2,1-6H3,(H,27,28)(H,30,31)
InChIKeyRALCPJLIGKAJAF-UHFFFAOYSA-N
XLogP3.44
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
bis(2-phenylpropan-2-yl) 5-[4-(2-phenylpropan-2-ylperoxycarbonyl)benzoyl]cyclohexa-2,4-diene-1,1-dicarboperoxoate
CID 139754725
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
tert-butyl 4-(bromomethyl)benzenecarboperoxoate
CID 14205062
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
tert-butylperoxy benzenecarboperoxoate
CID 19065300
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
CID 21188236
(2-methylpropan-2-yl)oxy benzenecarboperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174533693
tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate
CID 88691683
tert-butyl 1-(4-methoxyphenyl)cyclopropane-1-carboperoxoate
CID 10539552
benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane
CID 174814619

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylperoxycarbonyl-5-(4-tert-butylperoxycarbonylbenzoyl)cyclohexa-2,4-diene-1,2-dicarboxylic acid?
The IUPAC name of 1-tert-butylperoxycarbonyl-5-(4-tert-butylperoxycarbonylbenzoyl)cyclohexa-2,4-diene-1,2-dicarboxylic acid (CID 21289218) is 1-tert-butylperoxycarbonyl-5-(4-tert-butylperoxycarbonylbenzoyl)cyclohexa-2,4-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-tert-butylperoxycarbonyl-5-(4-tert-butylperoxycarbonylbenzoyl)cyclohexa-2,4-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1-tert-butylperoxycarbonyl-5-(4-tert-butylperoxycarbonylbenzoyl)cyclohexa-2,4-diene-1,2-dicarboxylic acid is CC(C)(C)OOC(=O)c1ccc(C(=O)C2=CC=C(C(=O)O)C(C(=O)O)(C(=O)OOC(C)(C)C)C2)cc1.
What is the InChIKey of 1-tert-butylperoxycarbonyl-5-(4-tert-butylperoxycarbonylbenzoyl)cyclohexa-2,4-diene-1,2-dicarboxylic acid?
The InChIKey is RALCPJLIGKAJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O11/c1-23(2,3)35-33-20(29)15-9-7-14(8-10-15)18(26)16-11-12-17(19(27)28)25(13-16,21(30)31)22(32)34-36-24(4,5)6/h7-12H,13H2,1-6H3,(H,27,28)(H,30,31).
What are the key properties of 1-tert-butylperoxycarbonyl-5-(4-tert-butylperoxycarbonylbenzoyl)cyclohexa-2,4-diene-1,2-dicarboxylic acid?
1-tert-butylperoxycarbonyl-5-(4-tert-butylperoxycarbonylbenzoyl)cyclohexa-2,4-diene-1,2-dicarboxylic acid has a molecular weight of 504.49 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylperoxycarbonyl-5-(4-tert-butylperoxycarbonylbenzoyl)cyclohexa-2,4-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 21289218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).