2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate

C20H38O6 — CID 54330811

IUPAC2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate
SMILESCCCCC(CC)C(=O)OOOOC(=O)C(CC)(CCCC)CC(C)C
InChIInChI=1S/C20H38O6/c1-7-11-13-17(9-3)18(21)23-25-26-24-19(22)20(10-4,14-12-8-2)15-16(5)6/h16-17H,7-15H2,1-6H3
InChIKeySYFFKMXIIZYEBH-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.70
Rot. Bonds15

About 2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate

2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate (PubChem CID 54330811) has the molecular formula C20H38O6 and a molecular weight of 374.52 g/mol. Its IUPAC name is 2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate.

Molecular Properties

Compound Name2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate
PubChem CID54330811
Molecular FormulaC20H38O6
Molecular Weight374.52 g/mol
Exact Mass374.27
IUPAC Name2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate
SMILESCCCCC(CC)C(=O)OOOOC(=O)C(CC)(CCCC)CC(C)C
InChIInChI=1S/C20H38O6/c1-7-11-13-17(9-3)18(21)23-25-26-24-19(22)20(10-4,14-12-8-2)15-16(5)6/h16-17H,7-15H2,1-6H3
InChIKeySYFFKMXIIZYEBH-UHFFFAOYSA-N
XLogP5.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate
CID 139926955
2-butylhexanoyloxy 2-butylhexaneperoxoate
CID 157198454
4-methylpentyl 2,2-diethylhexaneperoxoate
CID 154122493
5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate
CID 57193708
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
2,2-dimethylpropanoyl 2-ethylhexanoate
CID 57098053
butyl (2S)-2-ethylhexaneperoxoate
CID 94864454
alumane;2-methylpropyl 2-ethylhexanoate
CID 174410098
2-ethylbutanoylperoxy 2-ethylbutaneperoxoate
CID 56625964
N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate
CID 23173050
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
2,2-dimethylpropyl 2-ethylhexanoate
CID 22213615

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate?
The IUPAC name of 2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate (CID 54330811) is 2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate.
What is the SMILES notation for 2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate?
The canonical SMILES for 2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate is CCCCC(CC)C(=O)OOOOC(=O)C(CC)(CCCC)CC(C)C.
What is the InChIKey of 2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate?
The InChIKey is SYFFKMXIIZYEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O6/c1-7-11-13-17(9-3)18(21)23-25-26-24-19(22)20(10-4,14-12-8-2)15-16(5)6/h16-17H,7-15H2,1-6H3.
What are the key properties of 2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate?
2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate has a molecular weight of 374.52 g/mol, XLogP of 5.70, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate is sourced from PubChem (CID 54330811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).