2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane

C65H132O9 — CID 172745230

IUPAC2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane
SMILESCCCCCCCCCCOOC(OCCCCC)(OCCCCCC)C(CCCCCCCCC(OCCCCCCC)(OCCCCCCCC)OCCCCCCCCC)(OCCCC)OCC(C)CC
InChIInChI=1S/C65H132O9/c1-10-18-25-30-33-37-43-51-60-73-74-65(70-58-46-23-15-6,71-59-47-29-22-14-5)63(66-54-24-16-7,72-61-62(9)17-8)52-44-38-34-35-39-45-53-64(67-55-48-40-28-21-13-4,68-56-49-41-32-27-20-12-3)69-57-50-42-36-31-26-19-11-2/h62H,10-61H2,1-9H3
InChIKeyJQAPDFMNDRJEEL-UHFFFAOYSA-N
MW1057.76 g/mol
LogP21.01
Rot. Bonds64

About 2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane

2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane (PubChem CID 172745230) has the molecular formula C65H132O9 and a molecular weight of 1057.76 g/mol. Its IUPAC name is 2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane.

Molecular Properties

Compound Name2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane
PubChem CID172745230
Molecular FormulaC65H132O9
Molecular Weight1057.76 g/mol
Exact Mass1056.99
IUPAC Name2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane
SMILESCCCCCCCCCCOOC(OCCCCC)(OCCCCCC)C(CCCCCCCCC(OCCCCCCC)(OCCCCCCCC)OCCCCCCCCC)(OCCCC)OCC(C)CC
InChIInChI=1S/C65H132O9/c1-10-18-25-30-33-37-43-51-60-73-74-65(70-58-46-23-15-6,71-59-47-29-22-14-5)63(66-54-24-16-7,72-61-62(9)17-8)52-44-38-34-35-39-45-53-64(67-55-48-40-28-21-13-4,68-56-49-41-32-27-20-12-3)69-57-50-42-36-31-26-19-11-2/h62H,10-61H2,1-9H3
InChIKeyJQAPDFMNDRJEEL-UHFFFAOYSA-N
XLogP21.01
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds64
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.76
LogP ≤ 521.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane with MolForge

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Related Compounds

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2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate
CID 172861390
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6,6-dibutoxy-1,12-diiodo-7,7-dipentoxydodecane
CID 175312595
[6-butoxy-6-(2-methylpropoxy)-6-pentoxyhexyl] methyl carbonate
CID 151730310
1,1,1-tributoxy-11-(13,13,13-tributoxytridecan-3-yldisulfanyl)tridecane
CID 152551528
9-heptoxy-9-methylhenicosane
CID 91127088
17,17-didodecoxy-4-[dodecoxy-hexadecoxy-(3-sulfanylpropyl)silyl]oxy-17-tetradecylperoxyheptadecane-1-thiol
CID 172759253
CID 177243873
CID 177243873
3,7,7-trimethyltridecane
CID 123996242

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane?
The IUPAC name of 2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane (CID 172745230) is 2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane.
What is the SMILES notation for 2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane?
The canonical SMILES for 2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane is CCCCCCCCCCOOC(OCCCCC)(OCCCCCC)C(CCCCCCCCC(OCCCCCCC)(OCCCCCCCC)OCCCCCCCCC)(OCCCC)OCC(C)CC.
What is the InChIKey of 2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane?
The InChIKey is JQAPDFMNDRJEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H132O9/c1-10-18-25-30-33-37-43-51-60-73-74-65(70-58-46-23-15-6,71-59-47-29-22-14-5)63(66-54-24-16-7,72-61-62(9)17-8)52-44-38-34-35-39-45-53-64(67-55-48-40-28-21-13-4,68-56-49-41-32-27-20-12-3)69-57-50-42-36-31-26-19-11-2/h62H,10-61H2,1-9H3.
What are the key properties of 2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane?
2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane has a molecular weight of 1057.76 g/mol, XLogP of 21.01, 64 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane is sourced from PubChem (CID 172745230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).