4-[2-[4,4-bis(tert-butylperoxy)cyclohexyl]propan-2-yl]-1,1-bis(tert-butylperoxy)cyclohexane

C31H60O8 — CID 2734924

IUPAC4-[2-[4,4-bis(tert-butylperoxy)cyclohexyl]propan-2-yl]-1,1-bis(tert-butylperoxy)cyclohexane
SMILESCC(C)(C)OOC1(OOC(C)(C)C)CCC(C(C)(C)C2CCC(OOC(C)(C)C)(OOC(C)(C)C)CC2)CC1
InChIInChI=1S/C31H60O8/c1-25(2,3)32-36-30(37-33-26(4,5)6)19-15-23(16-20-30)29(13,14)24-17-21-31(22-18-24,38-34-27(7,8)9)39-35-28(10,11)12/h23-24H,15-22H2,1-14H3
InChIKeyZHKCHSNXUCRFSM-UHFFFAOYSA-N
MW560.81 g/mol
LogP8.77
Rot. Bonds10

About 4-[2-[4,4-bis(tert-butylperoxy)cyclohexyl]propan-2-yl]-1,1-bis(tert-butylperoxy)cyclohexane

4-[2-[4,4-bis(tert-butylperoxy)cyclohexyl]propan-2-yl]-1,1-bis(tert-butylperoxy)cyclohexane (PubChem CID 2734924) has the molecular formula C31H60O8 and a molecular weight of 560.81 g/mol. Its IUPAC name is 4-[2-[4,4-bis(tert-butylperoxy)cyclohexyl]propan-2-yl]-1,1-bis(tert-butylperoxy)cyclohexane.

Molecular Properties

Compound Name4-[2-[4,4-bis(tert-butylperoxy)cyclohexyl]propan-2-yl]-1,1-bis(tert-butylperoxy)cyclohexane
PubChem CID2734924
Molecular FormulaC31H60O8
Molecular Weight560.81 g/mol
Exact Mass560.43
IUPAC Name4-[2-[4,4-bis(tert-butylperoxy)cyclohexyl]propan-2-yl]-1,1-bis(tert-butylperoxy)cyclohexane
SMILESCC(C)(C)OOC1(OOC(C)(C)C)CCC(C(C)(C)C2CCC(OOC(C)(C)C)(OOC(C)(C)C)CC2)CC1
InChIInChI=1S/C31H60O8/c1-25(2,3)32-36-30(37-33-26(4,5)6)19-15-23(16-20-30)29(13,14)24-17-21-31(22-18-24,38-34-27(7,8)9)39-35-28(10,11)12/h23-24H,15-22H2,1-14H3
InChIKeyZHKCHSNXUCRFSM-UHFFFAOYSA-N
XLogP8.77
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.81
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4,4-bis(tert-butylperoxy)cyclohexyl]propan-2-yl]-1,1-bis(tert-butylperoxy)cyclohexane?
The IUPAC name of 4-[2-[4,4-bis(tert-butylperoxy)cyclohexyl]propan-2-yl]-1,1-bis(tert-butylperoxy)cyclohexane (CID 2734924) is 4-[2-[4,4-bis(tert-butylperoxy)cyclohexyl]propan-2-yl]-1,1-bis(tert-butylperoxy)cyclohexane.
What is the SMILES notation for 4-[2-[4,4-bis(tert-butylperoxy)cyclohexyl]propan-2-yl]-1,1-bis(tert-butylperoxy)cyclohexane?
The canonical SMILES for 4-[2-[4,4-bis(tert-butylperoxy)cyclohexyl]propan-2-yl]-1,1-bis(tert-butylperoxy)cyclohexane is CC(C)(C)OOC1(OOC(C)(C)C)CCC(C(C)(C)C2CCC(OOC(C)(C)C)(OOC(C)(C)C)CC2)CC1.
What is the InChIKey of 4-[2-[4,4-bis(tert-butylperoxy)cyclohexyl]propan-2-yl]-1,1-bis(tert-butylperoxy)cyclohexane?
The InChIKey is ZHKCHSNXUCRFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O8/c1-25(2,3)32-36-30(37-33-26(4,5)6)19-15-23(16-20-30)29(13,14)24-17-21-31(22-18-24,38-34-27(7,8)9)39-35-28(10,11)12/h23-24H,15-22H2,1-14H3.
What are the key properties of 4-[2-[4,4-bis(tert-butylperoxy)cyclohexyl]propan-2-yl]-1,1-bis(tert-butylperoxy)cyclohexane?
4-[2-[4,4-bis(tert-butylperoxy)cyclohexyl]propan-2-yl]-1,1-bis(tert-butylperoxy)cyclohexane has a molecular weight of 560.81 g/mol, XLogP of 8.77, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4,4-bis(tert-butylperoxy)cyclohexyl]propan-2-yl]-1,1-bis(tert-butylperoxy)cyclohexane is sourced from PubChem (CID 2734924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).