[1-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hexaneperoxoate

C23H30N2O6 — CID 175565572

IUPAC[1-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hexaneperoxoate
SMILESCCCCCC(=O)OOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2C(C)(C)C
InChIInChI=1S/C23H30N2O6/c1-5-6-7-8-19(27)31-30-14-9-10-15-16(13-14)22(29)25(20(15)23(2,3)4)17-11-12-18(26)24-21(17)28/h9-10,13,17,20H,5-8,11-12H2,1-4H3,(H,24,26,28)
InChIKeyOFZSHQKSFGHGMK-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.45
Rot. Bonds7

About [1-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hexaneperoxoate

[1-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hexaneperoxoate (PubChem CID 175565572) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is [1-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hexaneperoxoate.

Molecular Properties

Compound Name[1-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hexaneperoxoate
PubChem CID175565572
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name[1-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hexaneperoxoate
SMILESCCCCCC(=O)OOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2C(C)(C)C
InChIInChI=1S/C23H30N2O6/c1-5-6-7-8-19(27)31-30-14-9-10-15-16(13-14)22(29)25(20(15)23(2,3)4)17-11-12-18(26)24-21(17)28/h9-10,13,17,20H,5-8,11-12H2,1-4H3,(H,24,26,28)
InChIKeyOFZSHQKSFGHGMK-UHFFFAOYSA-N
XLogP3.45
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [1-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hexaneperoxoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]azetidine-1-carboxylate
CID 154670537
3-(5-methoxy-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 139483267
[tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate
CID 175565696
3-(1-hydroxy-3-oxo-6-pent-1-en-2-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155036962
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2-aminoacetate
CID 175130469
2-(2,6-dioxopiperidin-3-yl)-5-(6-oxoheptoxy)isoindole-1,3-dione
CID 134489038
tert-butyl 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoate
CID 146410711
2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide
CID 166855541
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate
CID 162432113
3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 141341745
butyl 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoate
CID 175817976

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hexaneperoxoate?
The IUPAC name of [1-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hexaneperoxoate (CID 175565572) is [1-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hexaneperoxoate.
What is the SMILES notation for [1-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hexaneperoxoate?
The canonical SMILES for [1-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hexaneperoxoate is CCCCCC(=O)OOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2C(C)(C)C.
What is the InChIKey of [1-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hexaneperoxoate?
The InChIKey is OFZSHQKSFGHGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-5-6-7-8-19(27)31-30-14-9-10-15-16(13-14)22(29)25(20(15)23(2,3)4)17-11-12-18(26)24-21(17)28/h9-10,13,17,20H,5-8,11-12H2,1-4H3,(H,24,26,28).
What are the key properties of [1-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hexaneperoxoate?
[1-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hexaneperoxoate has a molecular weight of 430.50 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hexaneperoxoate is sourced from PubChem (CID 175565572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).