1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane

C56H114O6 — CID 141115590

IUPAC1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane
SMILESCCCCCCCCCCOC(OCCCCCCCC)(OCCCCCCCCC)C(OCCCCCC)(OCCCCCCC)C(CCCCCCCC)OCCCCC
InChIInChI=1S/C56H114O6/c1-8-15-22-28-32-34-39-46-53-62-56(60-51-44-37-31-25-18-11-4,61-52-45-38-33-29-23-16-9-2)55(58-49-42-27-20-13-6,59-50-43-36-26-19-12-5)54(57-48-41-21-14-7)47-40-35-30-24-17-10-3/h54H,8-53H2,1-7H3
InChIKeyQXCAIWOHOMTMOK-UHFFFAOYSA-N
MW883.52 g/mol
LogP18.55
Rot. Bonds54

About 1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane

1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane (PubChem CID 141115590) has the molecular formula C56H114O6 and a molecular weight of 883.52 g/mol. Its IUPAC name is 1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane.

Molecular Properties

Compound Name1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane
PubChem CID141115590
Molecular FormulaC56H114O6
Molecular Weight883.52 g/mol
Exact Mass882.86
IUPAC Name1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane
SMILESCCCCCCCCCCOC(OCCCCCCCC)(OCCCCCCCCC)C(OCCCCCC)(OCCCCCCC)C(CCCCCCCC)OCCCCC
InChIInChI=1S/C56H114O6/c1-8-15-22-28-32-34-39-46-53-62-56(60-51-44-37-31-25-18-11-4,61-52-45-38-33-29-23-16-9-2)55(58-49-42-27-20-13-6,59-50-43-36-26-19-12-5)54(57-48-41-21-14-7)47-40-35-30-24-17-10-3/h54H,8-53H2,1-7H3
InChIKeyQXCAIWOHOMTMOK-UHFFFAOYSA-N
XLogP18.55
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.52
LogP ≤ 518.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane?
The IUPAC name of 1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane (CID 141115590) is 1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane.
What is the SMILES notation for 1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane?
The canonical SMILES for 1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane is CCCCCCCCCCOC(OCCCCCCCC)(OCCCCCCCCC)C(OCCCCCC)(OCCCCCCC)C(CCCCCCCC)OCCCCC.
What is the InChIKey of 1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane?
The InChIKey is QXCAIWOHOMTMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H114O6/c1-8-15-22-28-32-34-39-46-53-62-56(60-51-44-37-31-25-18-11-4,61-52-45-38-33-29-23-16-9-2)55(58-49-42-27-20-13-6,59-50-43-36-26-19-12-5)54(57-48-41-21-14-7)47-40-35-30-24-17-10-3/h54H,8-53H2,1-7H3.
What are the key properties of 1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane?
1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane has a molecular weight of 883.52 g/mol, XLogP of 18.55, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane is sourced from PubChem (CID 141115590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).