4-tert-butyl-1,1-bis(decylperoxy)cyclohexane

C30H60O4 — CID 71658725

IUPAC4-tert-butyl-1,1-bis(decylperoxy)cyclohexane
SMILESCCCCCCCCCCOOC1(OOCCCCCCCCCC)CCC(C(C)(C)C)CC1
InChIInChI=1S/C30H60O4/c1-6-8-10-12-14-16-18-20-26-31-33-30(24-22-28(23-25-30)29(3,4)5)34-32-27-21-19-17-15-13-11-9-7-2/h28H,6-27H2,1-5H3
InChIKeyCHLWGHOMDZROFQ-UHFFFAOYSA-N
MW484.81 g/mol
LogP10.10
Rot. Bonds22

About 4-tert-butyl-1,1-bis(decylperoxy)cyclohexane

4-tert-butyl-1,1-bis(decylperoxy)cyclohexane (PubChem CID 71658725) has the molecular formula C30H60O4 and a molecular weight of 484.81 g/mol. Its IUPAC name is 4-tert-butyl-1,1-bis(decylperoxy)cyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1,1-bis(decylperoxy)cyclohexane
PubChem CID71658725
Molecular FormulaC30H60O4
Molecular Weight484.81 g/mol
Exact Mass484.45
IUPAC Name4-tert-butyl-1,1-bis(decylperoxy)cyclohexane
SMILESCCCCCCCCCCOOC1(OOCCCCCCCCCC)CCC(C(C)(C)C)CC1
InChIInChI=1S/C30H60O4/c1-6-8-10-12-14-16-18-20-26-31-33-30(24-22-28(23-25-30)29(3,4)5)34-32-27-21-19-17-15-13-11-9-7-2/h28H,6-27H2,1-5H3
InChIKeyCHLWGHOMDZROFQ-UHFFFAOYSA-N
XLogP10.10
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,1-bis(decylperoxy)cyclohexane?
The IUPAC name of 4-tert-butyl-1,1-bis(decylperoxy)cyclohexane (CID 71658725) is 4-tert-butyl-1,1-bis(decylperoxy)cyclohexane.
What is the SMILES notation for 4-tert-butyl-1,1-bis(decylperoxy)cyclohexane?
The canonical SMILES for 4-tert-butyl-1,1-bis(decylperoxy)cyclohexane is CCCCCCCCCCOOC1(OOCCCCCCCCCC)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1,1-bis(decylperoxy)cyclohexane?
The InChIKey is CHLWGHOMDZROFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O4/c1-6-8-10-12-14-16-18-20-26-31-33-30(24-22-28(23-25-30)29(3,4)5)34-32-27-21-19-17-15-13-11-9-7-2/h28H,6-27H2,1-5H3.
What are the key properties of 4-tert-butyl-1,1-bis(decylperoxy)cyclohexane?
4-tert-butyl-1,1-bis(decylperoxy)cyclohexane has a molecular weight of 484.81 g/mol, XLogP of 10.10, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,1-bis(decylperoxy)cyclohexane is sourced from PubChem (CID 71658725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).