1-[1-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane

C47H90O12 — CID 170030158

IUPAC1-[1-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane
SMILESCCC(C)(C)OOC1(OOC(C)(CC)CC2CCC(OOC(C)(C)C)(OOC(C)(C)C)CC2)CCCC(CC(C)(C)OOC2(OOC(C)(C)C)CC(C)CC(C)(C)C2)C1
InChIInChI=1S/C47H90O12/c1-20-42(15,16)51-56-46(57-53-44(19,21-2)32-36-24-27-45(28-25-36,54-48-38(4,5)6)55-49-39(7,8)9)26-22-23-37(33-46)31-43(17,18)52-59-47(58-50-40(10,11)12)30-35(3)29-41(13,14)34-47/h35-37H,20-34H2,1-19H3
InChIKeyPSIIFCOXDCNZBW-UHFFFAOYSA-N
MW847.22 g/mol
LogP13.30
Rot. Bonds21

About 1-[1-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane

1-[1-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane (PubChem CID 170030158) has the molecular formula C47H90O12 and a molecular weight of 847.22 g/mol. Its IUPAC name is 1-[1-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane.

Molecular Properties

Compound Name1-[1-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane
PubChem CID170030158
Molecular FormulaC47H90O12
Molecular Weight847.22 g/mol
Exact Mass846.64
IUPAC Name1-[1-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane
SMILESCCC(C)(C)OOC1(OOC(C)(CC)CC2CCC(OOC(C)(C)C)(OOC(C)(C)C)CC2)CCCC(CC(C)(C)OOC2(OOC(C)(C)C)CC(C)CC(C)(C)C2)C1
InChIInChI=1S/C47H90O12/c1-20-42(15,16)51-56-46(57-53-44(19,21-2)32-36-24-27-45(28-25-36,54-48-38(4,5)6)55-49-39(7,8)9)26-22-23-37(33-46)31-43(17,18)52-59-47(58-50-40(10,11)12)30-35(3)29-41(13,14)34-47/h35-37H,20-34H2,1-19H3
InChIKeyPSIIFCOXDCNZBW-UHFFFAOYSA-N
XLogP13.30
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.22
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane?
The IUPAC name of 1-[1-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane (CID 170030158) is 1-[1-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane.
What is the SMILES notation for 1-[1-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane?
The canonical SMILES for 1-[1-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane is CCC(C)(C)OOC1(OOC(C)(CC)CC2CCC(OOC(C)(C)C)(OOC(C)(C)C)CC2)CCCC(CC(C)(C)OOC2(OOC(C)(C)C)CC(C)CC(C)(C)C2)C1.
What is the InChIKey of 1-[1-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane?
The InChIKey is PSIIFCOXDCNZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90O12/c1-20-42(15,16)51-56-46(57-53-44(19,21-2)32-36-24-27-45(28-25-36,54-48-38(4,5)6)55-49-39(7,8)9)26-22-23-37(33-46)31-43(17,18)52-59-47(58-50-40(10,11)12)30-35(3)29-41(13,14)34-47/h35-37H,20-34H2,1-19H3.
What are the key properties of 1-[1-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane?
1-[1-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane has a molecular weight of 847.22 g/mol, XLogP of 13.30, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane is sourced from PubChem (CID 170030158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).