5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate

C22H42O6 — CID 57193708

IUPAC5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate
SMILESCCCCC(CC)C(=O)OOC(C)CCC(C)OOC(=O)C(CC)CCCC
InChIInChI=1S/C22H42O6/c1-7-11-13-19(9-3)21(23)27-25-17(5)15-16-18(6)26-28-22(24)20(10-4)14-12-8-2/h17-20H,7-16H2,1-6H3
InChIKeyWHUWPAUXKLUBOZ-UHFFFAOYSA-N
MW402.57 g/mol
LogP5.93
Rot. Bonds17

About 5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate

5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate (PubChem CID 57193708) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is 5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate.

Molecular Properties

Compound Name5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate
PubChem CID57193708
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Name5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate
SMILESCCCCC(CC)C(=O)OOC(C)CCC(C)OOC(=O)C(CC)CCCC
InChIInChI=1S/C22H42O6/c1-7-11-13-19(9-3)21(23)27-25-17(5)15-16-18(6)26-28-22(24)20(10-4)14-12-8-2/h17-20H,7-16H2,1-6H3
InChIKeyWHUWPAUXKLUBOZ-UHFFFAOYSA-N
XLogP5.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.57
LogP ≤ 55.93
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 5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate 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

butyl (2S)-2-ethylhexaneperoxoate
CID 94864454
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
trimethylplumbyl 2-ethylhexanoate
CID 16683317
[(2R)-2-hydroxypropyl] (2R)-2-ethylhexanoate
CID 93482323
alumane;2-methylpropyl 2-ethylhexanoate
CID 174410098
2-butylhexanoyloxy 2-butylhexaneperoxoate
CID 157198454
(2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate
CID 139926955
CID 16684285
CID 16684285
pentan-3-yl 2-ethylhexanoate
CID 22213614

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate?
The IUPAC name of 5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate (CID 57193708) is 5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate.
What is the SMILES notation for 5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate?
The canonical SMILES for 5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate is CCCCC(CC)C(=O)OOC(C)CCC(C)OOC(=O)C(CC)CCCC.
What is the InChIKey of 5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate?
The InChIKey is WHUWPAUXKLUBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6/c1-7-11-13-19(9-3)21(23)27-25-17(5)15-16-18(6)26-28-22(24)20(10-4)14-12-8-2/h17-20H,7-16H2,1-6H3.
What are the key properties of 5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate?
5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate has a molecular weight of 402.57 g/mol, XLogP of 5.93, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate is sourced from PubChem (CID 57193708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).