2,2,4-trimethyl-4-(2,4,4-trimethylpentan-2-ylperoxy)pentane

C16H34O2 — CID 22061847

IUPAC2,2,4-trimethyl-4-(2,4,4-trimethylpentan-2-ylperoxy)pentane
SMILESCC(C)(C)CC(C)(C)OOC(C)(C)CC(C)(C)C
InChIInChI=1S/C16H34O2/c1-13(2,3)11-15(7,8)17-18-16(9,10)12-14(4,5)6/h11-12H2,1-10H3
InChIKeyZMMYZOSYBMIWIR-UHFFFAOYSA-N
MW258.45 g/mol
LogP5.36
Rot. Bonds5

About 2,2,4-trimethyl-4-(2,4,4-trimethylpentan-2-ylperoxy)pentane

2,2,4-trimethyl-4-(2,4,4-trimethylpentan-2-ylperoxy)pentane (PubChem CID 22061847) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-(2,4,4-trimethylpentan-2-ylperoxy)pentane.

Molecular Properties

Compound Name2,2,4-trimethyl-4-(2,4,4-trimethylpentan-2-ylperoxy)pentane
PubChem CID22061847
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Name2,2,4-trimethyl-4-(2,4,4-trimethylpentan-2-ylperoxy)pentane
SMILESCC(C)(C)CC(C)(C)OOC(C)(C)CC(C)(C)C
InChIInChI=1S/C16H34O2/c1-13(2,3)11-15(7,8)17-18-16(9,10)12-14(4,5)6/h11-12H2,1-10H3
InChIKeyZMMYZOSYBMIWIR-UHFFFAOYSA-N
XLogP5.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.45
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2,2,4-trimethyl-4-(2,4,4-trimethylpentan-2-ylperoxy)pentane?
The IUPAC name of 2,2,4-trimethyl-4-(2,4,4-trimethylpentan-2-ylperoxy)pentane (CID 22061847) is 2,2,4-trimethyl-4-(2,4,4-trimethylpentan-2-ylperoxy)pentane.
What is the SMILES notation for 2,2,4-trimethyl-4-(2,4,4-trimethylpentan-2-ylperoxy)pentane?
The canonical SMILES for 2,2,4-trimethyl-4-(2,4,4-trimethylpentan-2-ylperoxy)pentane is CC(C)(C)CC(C)(C)OOC(C)(C)CC(C)(C)C.
What is the InChIKey of 2,2,4-trimethyl-4-(2,4,4-trimethylpentan-2-ylperoxy)pentane?
The InChIKey is ZMMYZOSYBMIWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2/c1-13(2,3)11-15(7,8)17-18-16(9,10)12-14(4,5)6/h11-12H2,1-10H3.
What are the key properties of 2,2,4-trimethyl-4-(2,4,4-trimethylpentan-2-ylperoxy)pentane?
2,2,4-trimethyl-4-(2,4,4-trimethylpentan-2-ylperoxy)pentane has a molecular weight of 258.45 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-(2,4,4-trimethylpentan-2-ylperoxy)pentane is sourced from PubChem (CID 22061847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).