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

C26H50O6 — CID 162512300

IUPAC[2,5-dimethyl-5-(3,3,5-trimethylhexanoylperoxy)hexan-2-yl] 3,3,5-trimethylhexaneperoxoate
SMILESCC(C)CC(C)(C)CC(=O)OOC(C)(C)CCC(C)(C)OOC(=O)CC(C)(C)CC(C)C
InChIInChI=1S/C26H50O6/c1-19(2)15-23(5,6)17-21(27)29-31-25(9,10)13-14-26(11,12)32-30-22(28)18-24(7,8)16-20(3)4/h19-20H,13-18H2,1-12H3
InChIKeyOPNTVGKYGRQPKE-UHFFFAOYSA-N
MW458.68 g/mol
LogP7.20
Rot. Bonds15

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

[2,5-dimethyl-5-(3,3,5-trimethylhexanoylperoxy)hexan-2-yl] 3,3,5-trimethylhexaneperoxoate (PubChem CID 162512300) has the molecular formula C26H50O6 and a molecular weight of 458.68 g/mol. Its IUPAC name is [2,5-dimethyl-5-(3,3,5-trimethylhexanoylperoxy)hexan-2-yl] 3,3,5-trimethylhexaneperoxoate.

Molecular Properties

Compound Name[2,5-dimethyl-5-(3,3,5-trimethylhexanoylperoxy)hexan-2-yl] 3,3,5-trimethylhexaneperoxoate
PubChem CID162512300
Molecular FormulaC26H50O6
Molecular Weight458.68 g/mol
Exact Mass458.36
IUPAC Name[2,5-dimethyl-5-(3,3,5-trimethylhexanoylperoxy)hexan-2-yl] 3,3,5-trimethylhexaneperoxoate
SMILESCC(C)CC(C)(C)CC(=O)OOC(C)(C)CCC(C)(C)OOC(=O)CC(C)(C)CC(C)C
InChIInChI=1S/C26H50O6/c1-19(2)15-23(5,6)17-21(27)29-31-25(9,10)13-14-26(11,12)32-30-22(28)18-24(7,8)16-20(3)4/h19-20H,13-18H2,1-12H3
InChIKeyOPNTVGKYGRQPKE-UHFFFAOYSA-N
XLogP7.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3,3,5-trimethylhexaneperoxoate
CID 18963177
[2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate
CID 18966763
[2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate
CID 90779876
2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane
CID 175767272
4,4,6-trimethyl-2-oxoheptanoyl chloride
CID 88803319
[2,5-dimethyl-5-(2-methylpropoxycarbonyloxyperoxy)hexan-2-yl]peroxy 2-methylpropyl carbonate
CID 21195091
ethane;methanamine;N,3,3,5-tetramethylhexanamide
CID 177024213
bis(2,4-dimethylpentan-2-yl) carbonate
CID 87132187
tert-butyl 3,3,5-trimethylheptanoate
CID 90721899
(5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate
CID 102394219
[2,5-dimethyl-5-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyacetyl]peroxyhexan-2-yl] 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethaneperoxoate
CID 88522677
2-methylhexan-2-yl nonaneperoxoate
CID 101276253

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-5-(3,3,5-trimethylhexanoylperoxy)hexan-2-yl] 3,3,5-trimethylhexaneperoxoate?
The IUPAC name of [2,5-dimethyl-5-(3,3,5-trimethylhexanoylperoxy)hexan-2-yl] 3,3,5-trimethylhexaneperoxoate (CID 162512300) is [2,5-dimethyl-5-(3,3,5-trimethylhexanoylperoxy)hexan-2-yl] 3,3,5-trimethylhexaneperoxoate.
What is the SMILES notation for [2,5-dimethyl-5-(3,3,5-trimethylhexanoylperoxy)hexan-2-yl] 3,3,5-trimethylhexaneperoxoate?
The canonical SMILES for [2,5-dimethyl-5-(3,3,5-trimethylhexanoylperoxy)hexan-2-yl] 3,3,5-trimethylhexaneperoxoate is CC(C)CC(C)(C)CC(=O)OOC(C)(C)CCC(C)(C)OOC(=O)CC(C)(C)CC(C)C.
What is the InChIKey of [2,5-dimethyl-5-(3,3,5-trimethylhexanoylperoxy)hexan-2-yl] 3,3,5-trimethylhexaneperoxoate?
The InChIKey is OPNTVGKYGRQPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O6/c1-19(2)15-23(5,6)17-21(27)29-31-25(9,10)13-14-26(11,12)32-30-22(28)18-24(7,8)16-20(3)4/h19-20H,13-18H2,1-12H3.
What are the key properties of [2,5-dimethyl-5-(3,3,5-trimethylhexanoylperoxy)hexan-2-yl] 3,3,5-trimethylhexaneperoxoate?
[2,5-dimethyl-5-(3,3,5-trimethylhexanoylperoxy)hexan-2-yl] 3,3,5-trimethylhexaneperoxoate has a molecular weight of 458.68 g/mol, XLogP of 7.20, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-5-(3,3,5-trimethylhexanoylperoxy)hexan-2-yl] 3,3,5-trimethylhexaneperoxoate is sourced from PubChem (CID 162512300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).