[2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate

C26H50O6 — CID 18966763

IUPAC[2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate
SMILESCC(CC(=O)OOC(C)(C)CCC(C)(C)OOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C26H50O6/c1-19(17-23(3,4)5)15-21(27)29-31-25(9,10)13-14-26(11,12)32-30-22(28)16-20(2)18-24(6,7)8/h19-20H,13-18H2,1-12H3
InChIKeySVMPVIHQUPXIRR-UHFFFAOYSA-N
MW458.68 g/mol
LogP7.20
Rot. Bonds13

About [2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate

[2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate (PubChem CID 18966763) has the molecular formula C26H50O6 and a molecular weight of 458.68 g/mol. Its IUPAC name is [2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate.

Molecular Properties

Compound Name[2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate
PubChem CID18966763
Molecular FormulaC26H50O6
Molecular Weight458.68 g/mol
Exact Mass458.36
IUPAC Name[2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate
SMILESCC(CC(=O)OOC(C)(C)CCC(C)(C)OOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C26H50O6/c1-19(17-23(3,4)5)15-21(27)29-31-25(9,10)13-14-26(11,12)32-30-22(28)16-20(2)18-24(6,7)8/h19-20H,13-18H2,1-12H3
InChIKeySVMPVIHQUPXIRR-UHFFFAOYSA-N
XLogP7.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate?
The IUPAC name of [2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate (CID 18966763) is [2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate.
What is the SMILES notation for [2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate?
The canonical SMILES for [2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate is CC(CC(=O)OOC(C)(C)CCC(C)(C)OOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of [2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate?
The InChIKey is SVMPVIHQUPXIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O6/c1-19(17-23(3,4)5)15-21(27)29-31-25(9,10)13-14-26(11,12)32-30-22(28)16-20(2)18-24(6,7)8/h19-20H,13-18H2,1-12H3.
What are the key properties of [2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate?
[2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate has a molecular weight of 458.68 g/mol, XLogP of 7.20, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate is sourced from PubChem (CID 18966763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).