2-ethylbutanoylperoxy 2-ethylbutaneperoxoate

C12H22O6 — CID 56625964

IUPAC2-ethylbutanoylperoxy 2-ethylbutaneperoxoate
SMILESCCC(CC)C(=O)OOOOC(=O)C(CC)CC
InChIInChI=1S/C12H22O6/c1-5-9(6-2)11(13)15-17-18-16-12(14)10(7-3)8-4/h9-10H,5-8H2,1-4H3
InChIKeyTUOMSSZMYOSHIB-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.72
Rot. Bonds9

About 2-ethylbutanoylperoxy 2-ethylbutaneperoxoate

2-ethylbutanoylperoxy 2-ethylbutaneperoxoate (PubChem CID 56625964) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 2-ethylbutanoylperoxy 2-ethylbutaneperoxoate.

Molecular Properties

Compound Name2-ethylbutanoylperoxy 2-ethylbutaneperoxoate
PubChem CID56625964
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name2-ethylbutanoylperoxy 2-ethylbutaneperoxoate
SMILESCCC(CC)C(=O)OOOOC(=O)C(CC)CC
InChIInChI=1S/C12H22O6/c1-5-9(6-2)11(13)15-17-18-16-12(14)10(7-3)8-4/h9-10H,5-8H2,1-4H3
InChIKeyTUOMSSZMYOSHIB-UHFFFAOYSA-N
XLogP2.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.72
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

tert-butylperoxy 2-ethylbutaneperoxoate
CID 175334318
ethyl 2-ethylbutanoate;λ2-stannane
CID 175348208
2-butylhexanoyloxy 2-butylhexaneperoxoate
CID 157198454
sodium;ethyl 2-ethylbutanoate;hydride
CID 174848178
cyclobutane;2-(2-ethylbutanoyloxy)ethyl 2-ethylbutanoate
CID 67882707
3-ethyl-2-oxopentanamide
CID 21120726
icosyl 2-ethylbutanoate
CID 91709792
(1-ethoxy-1-oxopropan-2-yl) 2-ethylbutanoate
CID 88565350
nonadecyl 2-ethylbutanoate
CID 91709791
(ethoxycarbonylamino) 2-ethylbutanoate
CID 174978279
butyl (2S)-2-ethylhexaneperoxoate
CID 94864454
ethyl 4-methylperoxycarbonylhexanoate
CID 175394453

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutanoylperoxy 2-ethylbutaneperoxoate?
The IUPAC name of 2-ethylbutanoylperoxy 2-ethylbutaneperoxoate (CID 56625964) is 2-ethylbutanoylperoxy 2-ethylbutaneperoxoate.
What is the SMILES notation for 2-ethylbutanoylperoxy 2-ethylbutaneperoxoate?
The canonical SMILES for 2-ethylbutanoylperoxy 2-ethylbutaneperoxoate is CCC(CC)C(=O)OOOOC(=O)C(CC)CC.
What is the InChIKey of 2-ethylbutanoylperoxy 2-ethylbutaneperoxoate?
The InChIKey is TUOMSSZMYOSHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-5-9(6-2)11(13)15-17-18-16-12(14)10(7-3)8-4/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-ethylbutanoylperoxy 2-ethylbutaneperoxoate?
2-ethylbutanoylperoxy 2-ethylbutaneperoxoate has a molecular weight of 262.30 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutanoylperoxy 2-ethylbutaneperoxoate is sourced from PubChem (CID 56625964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).