5-benzoyl-3,4-bis(tert-butylperoxycarbonyl)phthalic acid;5-benzoyl-3,4-bis(2-methylpentan-2-ylperoxycarbonyl)phthalic acid

C54H60O22 — CID 21289214

IUPAC5-benzoyl-3,4-bis(tert-butylperoxycarbonyl)phthalic acid;5-benzoyl-3,4-bis(2-methylpentan-2-ylperoxycarbonyl)phthalic acid
SMILESCC(C)(C)OOC(=O)c1c(C(=O)c2ccccc2)cc(C(=O)O)c(C(=O)O)c1C(=O)OOC(C)(C)C.CCCC(C)(C)OOC(=O)c1c(C(=O)c2ccccc2)cc(C(=O)O)c(C(=O)O)c1C(=O)OOC(C)(C)CCC
InChIInChI=1S/C29H34O11.C25H26O11/c1-7-14-28(3,4)39-37-26(35)21-18(23(30)17-12-10-9-11-13-17)16-19(24(31)32)20(25(33)34)22(21)27(36)38-40-29(5,6)15-8-2;1-24(2,3)35-33-22(31)17-14(19(26)13-10-8-7-9-11-13)12-15(20(27)28)16(21(29)30)18(17)23(32)34-36-25(4,5)6/h9-13,16H,7-8,14-15H2,1-6H3,(H,31,32)(H,33,34);7-12H,1-6H3,(H,27,28)(H,29,30)
InChIKeyZPDJCIRMWQVSCR-UHFFFAOYSA-N
MW1061.05 g/mol
LogP9.74
Rot. Bonds22

About 5-benzoyl-3,4-bis(tert-butylperoxycarbonyl)phthalic acid;5-benzoyl-3,4-bis(2-methylpentan-2-ylperoxycarbonyl)phthalic acid

5-benzoyl-3,4-bis(tert-butylperoxycarbonyl)phthalic acid;5-benzoyl-3,4-bis(2-methylpentan-2-ylperoxycarbonyl)phthalic acid (PubChem CID 21289214) has the molecular formula C54H60O22 and a molecular weight of 1061.05 g/mol. Its IUPAC name is 5-benzoyl-3,4-bis(tert-butylperoxycarbonyl)phthalic acid;5-benzoyl-3,4-bis(2-methylpentan-2-ylperoxycarbonyl)phthalic acid.

Molecular Properties

Compound Name5-benzoyl-3,4-bis(tert-butylperoxycarbonyl)phthalic acid;5-benzoyl-3,4-bis(2-methylpentan-2-ylperoxycarbonyl)phthalic acid
PubChem CID21289214
Molecular FormulaC54H60O22
Molecular Weight1061.05 g/mol
Exact Mass1060.36
IUPAC Name5-benzoyl-3,4-bis(tert-butylperoxycarbonyl)phthalic acid;5-benzoyl-3,4-bis(2-methylpentan-2-ylperoxycarbonyl)phthalic acid
SMILESCC(C)(C)OOC(=O)c1c(C(=O)c2ccccc2)cc(C(=O)O)c(C(=O)O)c1C(=O)OOC(C)(C)C.CCCC(C)(C)OOC(=O)c1c(C(=O)c2ccccc2)cc(C(=O)O)c(C(=O)O)c1C(=O)OOC(C)(C)CCC
InChIInChI=1S/C29H34O11.C25H26O11/c1-7-14-28(3,4)39-37-26(35)21-18(23(30)17-12-10-9-11-13-17)16-19(24(31)32)20(25(33)34)22(21)27(36)38-40-29(5,6)15-8-2;1-24(2,3)35-33-22(31)17-14(19(26)13-10-8-7-9-11-13)12-15(20(27)28)16(21(29)30)18(17)23(32)34-36-25(4,5)6/h9-13,16H,7-8,14-15H2,1-6H3,(H,31,32)(H,33,34);7-12H,1-6H3,(H,27,28)(H,29,30)
InChIKeyZPDJCIRMWQVSCR-UHFFFAOYSA-N
XLogP9.74
TPSA325.46 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.05
LogP ≤ 59.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-benzoyl-3,4-bis(tert-butylperoxycarbonyl)phthalic acid;5-benzoyl-3,4-bis(2-methylpentan-2-ylperoxycarbonyl)phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
CID 21188236
5-benzoylbenzene-1,2,3,4-tetracarboxylic acid
CID 19877064
benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane
CID 174814619
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
2-methylpentan-2-ylperoxy benzenecarboperoxoate
CID 150013958
sodium;5-benzoylbenzene-1,2,3,4-tetracarboxylic acid;hydride
CID 173228711
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one
CID 163527155
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate
CID 54007656
tritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate
CID 139754710
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
3-ethylhexan-3-yl benzenecarboperoxoate
CID 101304467

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-3,4-bis(tert-butylperoxycarbonyl)phthalic acid;5-benzoyl-3,4-bis(2-methylpentan-2-ylperoxycarbonyl)phthalic acid?
The IUPAC name of 5-benzoyl-3,4-bis(tert-butylperoxycarbonyl)phthalic acid;5-benzoyl-3,4-bis(2-methylpentan-2-ylperoxycarbonyl)phthalic acid (CID 21289214) is 5-benzoyl-3,4-bis(tert-butylperoxycarbonyl)phthalic acid;5-benzoyl-3,4-bis(2-methylpentan-2-ylperoxycarbonyl)phthalic acid.
What is the SMILES notation for 5-benzoyl-3,4-bis(tert-butylperoxycarbonyl)phthalic acid;5-benzoyl-3,4-bis(2-methylpentan-2-ylperoxycarbonyl)phthalic acid?
The canonical SMILES for 5-benzoyl-3,4-bis(tert-butylperoxycarbonyl)phthalic acid;5-benzoyl-3,4-bis(2-methylpentan-2-ylperoxycarbonyl)phthalic acid is CC(C)(C)OOC(=O)c1c(C(=O)c2ccccc2)cc(C(=O)O)c(C(=O)O)c1C(=O)OOC(C)(C)C.CCCC(C)(C)OOC(=O)c1c(C(=O)c2ccccc2)cc(C(=O)O)c(C(=O)O)c1C(=O)OOC(C)(C)CCC.
What is the InChIKey of 5-benzoyl-3,4-bis(tert-butylperoxycarbonyl)phthalic acid;5-benzoyl-3,4-bis(2-methylpentan-2-ylperoxycarbonyl)phthalic acid?
The InChIKey is ZPDJCIRMWQVSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O11.C25H26O11/c1-7-14-28(3,4)39-37-26(35)21-18(23(30)17-12-10-9-11-13-17)16-19(24(31)32)20(25(33)34)22(21)27(36)38-40-29(5,6)15-8-2;1-24(2,3)35-33-22(31)17-14(19(26)13-10-8-7-9-11-13)12-15(20(27)28)16(21(29)30)18(17)23(32)34-36-25(4,5)6/h9-13,16H,7-8,14-15H2,1-6H3,(H,31,32)(H,33,34);7-12H,1-6H3,(H,27,28)(H,29,30).
What are the key properties of 5-benzoyl-3,4-bis(tert-butylperoxycarbonyl)phthalic acid;5-benzoyl-3,4-bis(2-methylpentan-2-ylperoxycarbonyl)phthalic acid?
5-benzoyl-3,4-bis(tert-butylperoxycarbonyl)phthalic acid;5-benzoyl-3,4-bis(2-methylpentan-2-ylperoxycarbonyl)phthalic acid has a molecular weight of 1061.05 g/mol, XLogP of 9.74, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-3,4-bis(tert-butylperoxycarbonyl)phthalic acid;5-benzoyl-3,4-bis(2-methylpentan-2-ylperoxycarbonyl)phthalic acid is sourced from PubChem (CID 21289214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).