1,1-bis(tert-butylperoxy)cyclohexane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate;ethyl 3,3-bis(tert-butylperoxy)butanoate;ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane

C91H182O30 — CID 173370344

IUPAC1,1-bis(tert-butylperoxy)cyclohexane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate;ethyl 3,3-bis(tert-butylperoxy)butanoate;ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane
SMILESCC(C)(C)OOC1(OOC(C)(C)C)CCCCC1.CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1.CCC(C)(C)OOC(C)(C)OOC(C)(C)CC.CCCCOC(=O)CCC(C)(OOC(C)(C)CC)OOC(C)(C)CC.CCOC(=O)CC(C)(OOC(C)(C)C)OOC(C)(C)C.CCOC(=O)CC1(C)OOC(C)(C)CCC(C)(C)OO1
InChIInChI=1S/C19H38O6.C17H34O4.C14H26O6.C14H28O6.C14H28O4.C13H28O4/c1-9-12-15-21-16(20)13-14-19(8,24-22-17(4,5)10-2)25-23-18(6,7)11-3;1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7;1-7-16-11(15)10-14(6)19-17-12(2,3)8-9-13(4,5)18-20-14;1-9-16-11(15)10-14(8,19-17-12(2,3)4)20-18-13(5,6)7;1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6;1-9-11(3,4)14-16-13(7,8)17-15-12(5,6)10-2/h9-15H2,1-8H3;13H,10-12H2,1-9H3;7-10H2,1-6H3;9-10H2,1-8H3;7-11H2,1-6H3;9-10H2,1-8H3
InChIKeyKIFYNSSDQQYFMX-UHFFFAOYSA-N
MW1756.43 g/mol
LogP24.31
Rot. Bonds40

About 1,1-bis(tert-butylperoxy)cyclohexane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate;ethyl 3,3-bis(tert-butylperoxy)butanoate;ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane

1,1-bis(tert-butylperoxy)cyclohexane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate;ethyl 3,3-bis(tert-butylperoxy)butanoate;ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane (PubChem CID 173370344) has the molecular formula C91H182O30 and a molecular weight of 1756.43 g/mol. Its IUPAC name is 1,1-bis(tert-butylperoxy)cyclohexane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate;ethyl 3,3-bis(tert-butylperoxy)butanoate;ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane.

Molecular Properties

Compound Name1,1-bis(tert-butylperoxy)cyclohexane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate;ethyl 3,3-bis(tert-butylperoxy)butanoate;ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane
PubChem CID173370344
Molecular FormulaC91H182O30
Molecular Weight1756.43 g/mol
Exact Mass1755.27
IUPAC Name1,1-bis(tert-butylperoxy)cyclohexane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate;ethyl 3,3-bis(tert-butylperoxy)butanoate;ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane
SMILESCC(C)(C)OOC1(OOC(C)(C)C)CCCCC1.CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1.CCC(C)(C)OOC(C)(C)OOC(C)(C)CC.CCCCOC(=O)CCC(C)(OOC(C)(C)CC)OOC(C)(C)CC.CCOC(=O)CC(C)(OOC(C)(C)C)OOC(C)(C)C.CCOC(=O)CC1(C)OOC(C)(C)CCC(C)(C)OO1
InChIInChI=1S/C19H38O6.C17H34O4.C14H26O6.C14H28O6.C14H28O4.C13H28O4/c1-9-12-15-21-16(20)13-14-19(8,24-22-17(4,5)10-2)25-23-18(6,7)11-3;1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7;1-7-16-11(15)10-14(6)19-17-12(2,3)8-9-13(4,5)18-20-14;1-9-16-11(15)10-14(8,19-17-12(2,3)4)20-18-13(5,6)7;1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6;1-9-11(3,4)14-16-13(7,8)17-15-12(5,6)10-2/h9-15H2,1-8H3;13H,10-12H2,1-9H3;7-10H2,1-6H3;9-10H2,1-8H3;7-11H2,1-6H3;9-10H2,1-8H3
InChIKeyKIFYNSSDQQYFMX-UHFFFAOYSA-N
XLogP24.31
TPSA300.42 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds40
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001756.43
LogP ≤ 524.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1,1-bis(tert-butylperoxy)cyclohexane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate;ethyl 3,3-bis(tert-butylperoxy)butanoate;ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane with MolForge

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Related Compounds

1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane
CID 87098085
butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate
CID 23506147
butyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate
CID 21289255
ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxecan-3-yl)acetate
CID 150203387
butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate
CID 88613863
butyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate
CID 175971829
butyl 4,4-bis(1-fluorobutylperoxy)pentanoate
CID 154927897
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
1,1-bis(tert-butylperoxy)cyclododecane
CID 14949973
tert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate
CID 90123365
2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetic acid
CID 71030728
ethyl 2-(2,4,4-trimethyl-1-piperidin-1-ylcyclopentyl)acetate
CID 106664184

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(tert-butylperoxy)cyclohexane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate;ethyl 3,3-bis(tert-butylperoxy)butanoate;ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane?
The IUPAC name of 1,1-bis(tert-butylperoxy)cyclohexane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate;ethyl 3,3-bis(tert-butylperoxy)butanoate;ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane (CID 173370344) is 1,1-bis(tert-butylperoxy)cyclohexane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate;ethyl 3,3-bis(tert-butylperoxy)butanoate;ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane.
What is the SMILES notation for 1,1-bis(tert-butylperoxy)cyclohexane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate;ethyl 3,3-bis(tert-butylperoxy)butanoate;ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane?
The canonical SMILES for 1,1-bis(tert-butylperoxy)cyclohexane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate;ethyl 3,3-bis(tert-butylperoxy)butanoate;ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane is CC(C)(C)OOC1(OOC(C)(C)C)CCCCC1.CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1.CCC(C)(C)OOC(C)(C)OOC(C)(C)CC.CCCCOC(=O)CCC(C)(OOC(C)(C)CC)OOC(C)(C)CC.CCOC(=O)CC(C)(OOC(C)(C)C)OOC(C)(C)C.CCOC(=O)CC1(C)OOC(C)(C)CCC(C)(C)OO1.
What is the InChIKey of 1,1-bis(tert-butylperoxy)cyclohexane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate;ethyl 3,3-bis(tert-butylperoxy)butanoate;ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane?
The InChIKey is KIFYNSSDQQYFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O6.C17H34O4.C14H26O6.C14H28O6.C14H28O4.C13H28O4/c1-9-12-15-21-16(20)13-14-19(8,24-22-17(4,5)10-2)25-23-18(6,7)11-3;1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7;1-7-16-11(15)10-14(6)19-17-12(2,3)8-9-13(4,5)18-20-14;1-9-16-11(15)10-14(8,19-17-12(2,3)4)20-18-13(5,6)7;1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6;1-9-11(3,4)14-16-13(7,8)17-15-12(5,6)10-2/h9-15H2,1-8H3;13H,10-12H2,1-9H3;7-10H2,1-6H3;9-10H2,1-8H3;7-11H2,1-6H3;9-10H2,1-8H3.
What are the key properties of 1,1-bis(tert-butylperoxy)cyclohexane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate;ethyl 3,3-bis(tert-butylperoxy)butanoate;ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane?
1,1-bis(tert-butylperoxy)cyclohexane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate;ethyl 3,3-bis(tert-butylperoxy)butanoate;ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane has a molecular weight of 1756.43 g/mol, XLogP of 24.31, 40 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(tert-butylperoxy)cyclohexane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate;ethyl 3,3-bis(tert-butylperoxy)butanoate;ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane is sourced from PubChem (CID 173370344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).