1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane

C19H38O4 — CID 167294089

IUPAC1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane
SMILESCCC(C)(C)CC(C)(C)OOC1(OOC(C)(C)C)CCCCC1
InChIInChI=1S/C19H38O4/c1-9-17(5,6)15-18(7,8)21-23-19(13-11-10-12-14-19)22-20-16(2,3)4/h9-15H2,1-8H3
InChIKeyIMVBLMAFSJHOSQ-UHFFFAOYSA-N
MW330.51 g/mol
LogP5.95
Rot. Bonds8

About 1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane

1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane (PubChem CID 167294089) has the molecular formula C19H38O4 and a molecular weight of 330.51 g/mol. Its IUPAC name is 1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane.

Molecular Properties

Compound Name1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane
PubChem CID167294089
Molecular FormulaC19H38O4
Molecular Weight330.51 g/mol
Exact Mass330.28
IUPAC Name1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane
SMILESCCC(C)(C)CC(C)(C)OOC1(OOC(C)(C)C)CCCCC1
InChIInChI=1S/C19H38O4/c1-9-17(5,6)15-18(7,8)21-23-19(13-11-10-12-14-19)22-20-16(2,3)4/h9-15H2,1-8H3
InChIKeyIMVBLMAFSJHOSQ-UHFFFAOYSA-N
XLogP5.95
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane?
The IUPAC name of 1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane (CID 167294089) is 1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane.
What is the SMILES notation for 1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane?
The canonical SMILES for 1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane is CCC(C)(C)CC(C)(C)OOC1(OOC(C)(C)C)CCCCC1.
What is the InChIKey of 1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane?
The InChIKey is IMVBLMAFSJHOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O4/c1-9-17(5,6)15-18(7,8)21-23-19(13-11-10-12-14-19)22-20-16(2,3)4/h9-15H2,1-8H3.
What are the key properties of 1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane?
1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane has a molecular weight of 330.51 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane is sourced from PubChem (CID 167294089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).