4-methyl-1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane

C17H34O4 — CID 101294626

IUPAC4-methyl-1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane
SMILESCCC(C)(C)OOC1(OOC(C)(C)CC)CCC(C)CC1
InChIInChI=1S/C17H34O4/c1-8-15(4,5)18-20-17(12-10-14(3)11-13-17)21-19-16(6,7)9-2/h14H,8-13H2,1-7H3
InChIKeyQJACRLHPPKXSSA-UHFFFAOYSA-N
MW302.45 g/mol
LogP5.17
Rot. Bonds8

About 4-methyl-1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane

4-methyl-1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane (PubChem CID 101294626) has the molecular formula C17H34O4 and a molecular weight of 302.45 g/mol. Its IUPAC name is 4-methyl-1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane.

Molecular Properties

Compound Name4-methyl-1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane
PubChem CID101294626
Molecular FormulaC17H34O4
Molecular Weight302.45 g/mol
Exact Mass302.25
IUPAC Name4-methyl-1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane
SMILESCCC(C)(C)OOC1(OOC(C)(C)CC)CCC(C)CC1
InChIInChI=1S/C17H34O4/c1-8-15(4,5)18-20-17(12-10-14(3)11-13-17)21-19-16(6,7)9-2/h14H,8-13H2,1-7H3
InChIKeyQJACRLHPPKXSSA-UHFFFAOYSA-N
XLogP5.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.45
LogP ≤ 55.17
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 4-methyl-1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane?
The IUPAC name of 4-methyl-1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane (CID 101294626) is 4-methyl-1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane.
What is the SMILES notation for 4-methyl-1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane?
The canonical SMILES for 4-methyl-1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane is CCC(C)(C)OOC1(OOC(C)(C)CC)CCC(C)CC1.
What is the InChIKey of 4-methyl-1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane?
The InChIKey is QJACRLHPPKXSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4/c1-8-15(4,5)18-20-17(12-10-14(3)11-13-17)21-19-16(6,7)9-2/h14H,8-13H2,1-7H3.
What are the key properties of 4-methyl-1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane?
4-methyl-1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane has a molecular weight of 302.45 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane is sourced from PubChem (CID 101294626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).