5-butyl-2-tert-butylperoxydodecaneperoxoic acid

C20H40O5 — CID 172761427

IUPAC5-butyl-2-tert-butylperoxydodecaneperoxoic acid
SMILESCCCCCCCC(CCCC)CCC(OOC(C)(C)C)C(=O)OO
InChIInChI=1S/C20H40O5/c1-6-8-10-11-12-14-17(13-9-7-2)15-16-18(19(21)23-22)24-25-20(3,4)5/h17-18,22H,6-16H2,1-5H3
InChIKeyLSVDFISDQYCWGV-UHFFFAOYSA-N
MW360.54 g/mol
LogP6.07
Rot. Bonds15

About 5-butyl-2-tert-butylperoxydodecaneperoxoic acid

5-butyl-2-tert-butylperoxydodecaneperoxoic acid (PubChem CID 172761427) has the molecular formula C20H40O5 and a molecular weight of 360.54 g/mol. Its IUPAC name is 5-butyl-2-tert-butylperoxydodecaneperoxoic acid.

Molecular Properties

Compound Name5-butyl-2-tert-butylperoxydodecaneperoxoic acid
PubChem CID172761427
Molecular FormulaC20H40O5
Molecular Weight360.54 g/mol
Exact Mass360.29
IUPAC Name5-butyl-2-tert-butylperoxydodecaneperoxoic acid
SMILESCCCCCCCC(CCCC)CCC(OOC(C)(C)C)C(=O)OO
InChIInChI=1S/C20H40O5/c1-6-8-10-11-12-14-17(13-9-7-2)15-16-18(19(21)23-22)24-25-20(3,4)5/h17-18,22H,6-16H2,1-5H3
InChIKeyLSVDFISDQYCWGV-UHFFFAOYSA-N
XLogP6.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-tert-butylperoxy-8-ethyldodecanoic acid
CID 151967277
bis(1-tert-butylperoxyhexadecyl) carbonate
CID 139805779
bis(2-butyl-3-tert-butylperoxydecyl) carbonate
CID 177369720
2-propyldodecaneperoxoic acid
CID 23173793
ditert-butyl 2-hexylpropanediperoxoate
CID 101280568
tert-butyl 2-butyloctanoate
CID 141041345
5-(tert-butylperoxymethyl)undecane
CID 150085123
13-butyldotriacontane
CID 91613083
14-butylheptatriacontane
CID 91361474
6-butylhenicosane
CID 91802566
16-butylhentriacontane
CID 91509035
9-hexyl-12-octyldocosane
CID 154203078

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-tert-butylperoxydodecaneperoxoic acid?
The IUPAC name of 5-butyl-2-tert-butylperoxydodecaneperoxoic acid (CID 172761427) is 5-butyl-2-tert-butylperoxydodecaneperoxoic acid.
What is the SMILES notation for 5-butyl-2-tert-butylperoxydodecaneperoxoic acid?
The canonical SMILES for 5-butyl-2-tert-butylperoxydodecaneperoxoic acid is CCCCCCCC(CCCC)CCC(OOC(C)(C)C)C(=O)OO.
What is the InChIKey of 5-butyl-2-tert-butylperoxydodecaneperoxoic acid?
The InChIKey is LSVDFISDQYCWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O5/c1-6-8-10-11-12-14-17(13-9-7-2)15-16-18(19(21)23-22)24-25-20(3,4)5/h17-18,22H,6-16H2,1-5H3.
What are the key properties of 5-butyl-2-tert-butylperoxydodecaneperoxoic acid?
5-butyl-2-tert-butylperoxydodecaneperoxoic acid has a molecular weight of 360.54 g/mol, XLogP of 6.07, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-tert-butylperoxydodecaneperoxoic acid is sourced from PubChem (CID 172761427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).