4-methyl-1,1-bis(3-methylhexan-3-ylperoxy)cyclohexane

C21H42O4 — CID 101294737

IUPAC4-methyl-1,1-bis(3-methylhexan-3-ylperoxy)cyclohexane
SMILESCCCC(C)(CC)OOC1(OOC(C)(CC)CCC)CCC(C)CC1
InChIInChI=1S/C21H42O4/c1-8-14-19(6,10-3)22-24-21(16-12-18(5)13-17-21)25-23-20(7,11-4)15-9-2/h18H,8-17H2,1-7H3
InChIKeyODRUYXXLODOFNG-UHFFFAOYSA-N
MW358.56 g/mol
LogP6.73
Rot. Bonds12

About 4-methyl-1,1-bis(3-methylhexan-3-ylperoxy)cyclohexane

4-methyl-1,1-bis(3-methylhexan-3-ylperoxy)cyclohexane (PubChem CID 101294737) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is 4-methyl-1,1-bis(3-methylhexan-3-ylperoxy)cyclohexane.

Molecular Properties

Compound Name4-methyl-1,1-bis(3-methylhexan-3-ylperoxy)cyclohexane
PubChem CID101294737
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Name4-methyl-1,1-bis(3-methylhexan-3-ylperoxy)cyclohexane
SMILESCCCC(C)(CC)OOC1(OOC(C)(CC)CCC)CCC(C)CC1
InChIInChI=1S/C21H42O4/c1-8-14-19(6,10-3)22-24-21(16-12-18(5)13-17-21)25-23-20(7,11-4)15-9-2/h18H,8-17H2,1-7H3
InChIKeyODRUYXXLODOFNG-UHFFFAOYSA-N
XLogP6.73
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.56
LogP ≤ 56.73
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(3-methylhexan-3-ylperoxy)cyclohexane?
The IUPAC name of 4-methyl-1,1-bis(3-methylhexan-3-ylperoxy)cyclohexane (CID 101294737) is 4-methyl-1,1-bis(3-methylhexan-3-ylperoxy)cyclohexane.
What is the SMILES notation for 4-methyl-1,1-bis(3-methylhexan-3-ylperoxy)cyclohexane?
The canonical SMILES for 4-methyl-1,1-bis(3-methylhexan-3-ylperoxy)cyclohexane is CCCC(C)(CC)OOC1(OOC(C)(CC)CCC)CCC(C)CC1.
What is the InChIKey of 4-methyl-1,1-bis(3-methylhexan-3-ylperoxy)cyclohexane?
The InChIKey is ODRUYXXLODOFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4/c1-8-14-19(6,10-3)22-24-21(16-12-18(5)13-17-21)25-23-20(7,11-4)15-9-2/h18H,8-17H2,1-7H3.
What are the key properties of 4-methyl-1,1-bis(3-methylhexan-3-ylperoxy)cyclohexane?
4-methyl-1,1-bis(3-methylhexan-3-ylperoxy)cyclohexane has a molecular weight of 358.56 g/mol, XLogP of 6.73, 12 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(3-methylhexan-3-ylperoxy)cyclohexane is sourced from PubChem (CID 101294737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).