2,4,4-trimethyl-2-(2,4,4-trimethylhexan-2-ylperoxy)hexane

C18H38O2 — CID 54237347

IUPAC2,4,4-trimethyl-2-(2,4,4-trimethylhexan-2-ylperoxy)hexane
SMILESCCC(C)(C)CC(C)(C)OOC(C)(C)CC(C)(C)CC
InChIInChI=1S/C18H38O2/c1-11-15(3,4)13-17(7,8)19-20-18(9,10)14-16(5,6)12-2/h11-14H2,1-10H3
InChIKeyQNMPDHZAHJEFTO-UHFFFAOYSA-N
MW286.50 g/mol
LogP6.14
Rot. Bonds9

About 2,4,4-trimethyl-2-(2,4,4-trimethylhexan-2-ylperoxy)hexane

2,4,4-trimethyl-2-(2,4,4-trimethylhexan-2-ylperoxy)hexane (PubChem CID 54237347) has the molecular formula C18H38O2 and a molecular weight of 286.50 g/mol. Its IUPAC name is 2,4,4-trimethyl-2-(2,4,4-trimethylhexan-2-ylperoxy)hexane.

Molecular Properties

Compound Name2,4,4-trimethyl-2-(2,4,4-trimethylhexan-2-ylperoxy)hexane
PubChem CID54237347
Molecular FormulaC18H38O2
Molecular Weight286.50 g/mol
Exact Mass286.29
IUPAC Name2,4,4-trimethyl-2-(2,4,4-trimethylhexan-2-ylperoxy)hexane
SMILESCCC(C)(C)CC(C)(C)OOC(C)(C)CC(C)(C)CC
InChIInChI=1S/C18H38O2/c1-11-15(3,4)13-17(7,8)19-20-18(9,10)14-16(5,6)12-2/h11-14H2,1-10H3
InChIKeyQNMPDHZAHJEFTO-UHFFFAOYSA-N
XLogP6.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 56.14
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 2,4,4-trimethyl-2-(2,4,4-trimethylhexan-2-ylperoxy)hexane?
The IUPAC name of 2,4,4-trimethyl-2-(2,4,4-trimethylhexan-2-ylperoxy)hexane (CID 54237347) is 2,4,4-trimethyl-2-(2,4,4-trimethylhexan-2-ylperoxy)hexane.
What is the SMILES notation for 2,4,4-trimethyl-2-(2,4,4-trimethylhexan-2-ylperoxy)hexane?
The canonical SMILES for 2,4,4-trimethyl-2-(2,4,4-trimethylhexan-2-ylperoxy)hexane is CCC(C)(C)CC(C)(C)OOC(C)(C)CC(C)(C)CC.
What is the InChIKey of 2,4,4-trimethyl-2-(2,4,4-trimethylhexan-2-ylperoxy)hexane?
The InChIKey is QNMPDHZAHJEFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2/c1-11-15(3,4)13-17(7,8)19-20-18(9,10)14-16(5,6)12-2/h11-14H2,1-10H3.
What are the key properties of 2,4,4-trimethyl-2-(2,4,4-trimethylhexan-2-ylperoxy)hexane?
2,4,4-trimethyl-2-(2,4,4-trimethylhexan-2-ylperoxy)hexane has a molecular weight of 286.50 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-2-(2,4,4-trimethylhexan-2-ylperoxy)hexane is sourced from PubChem (CID 54237347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).