18-(1,4,7,10,13,16-hexaoxacyclononadec-18-yl)-1,4,7,10,13,16-hexaoxacyclononadecane

C26H50O12 — CID 560657

IUPAC18-(1,4,7,10,13,16-hexaoxacyclononadec-18-yl)-1,4,7,10,13,16-hexaoxacyclononadecane
SMILESC1COCCOCCOCC(C2COCCOCCOCCOCCOCCOC2)COCCOCCO1
InChIInChI=1S/C26H50O12/c1-2-28-6-10-32-14-18-36-22-25(21-35-17-13-31-9-5-27-1)26-23-37-19-15-33-11-7-29-3-4-30-8-12-34-16-20-38-24-26/h25-26H,1-24H2
InChIKeyQEJJTNQQQOOYNR-UHFFFAOYSA-N
MW554.67 g/mol
LogP0.45
Rot. Bonds1

About 18-(1,4,7,10,13,16-hexaoxacyclononadec-18-yl)-1,4,7,10,13,16-hexaoxacyclononadecane

18-(1,4,7,10,13,16-hexaoxacyclononadec-18-yl)-1,4,7,10,13,16-hexaoxacyclononadecane (PubChem CID 560657) has the molecular formula C26H50O12 and a molecular weight of 554.67 g/mol. Its IUPAC name is 18-(1,4,7,10,13,16-hexaoxacyclononadec-18-yl)-1,4,7,10,13,16-hexaoxacyclononadecane.

Molecular Properties

Compound Name18-(1,4,7,10,13,16-hexaoxacyclononadec-18-yl)-1,4,7,10,13,16-hexaoxacyclononadecane
PubChem CID560657
Molecular FormulaC26H50O12
Molecular Weight554.67 g/mol
Exact Mass554.33
IUPAC Name18-(1,4,7,10,13,16-hexaoxacyclononadec-18-yl)-1,4,7,10,13,16-hexaoxacyclononadecane
SMILESC1COCCOCCOCC(C2COCCOCCOCCOCCOCCOC2)COCCOCCO1
InChIInChI=1S/C26H50O12/c1-2-28-6-10-32-14-18-36-22-25(21-35-17-13-31-9-5-27-1)26-23-37-19-15-33-11-7-29-3-4-30-8-12-34-16-20-38-24-26/h25-26H,1-24H2
InChIKeyQEJJTNQQQOOYNR-UHFFFAOYSA-N
XLogP0.45
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 18-(1,4,7,10,13,16-hexaoxacyclononadec-18-yl)-1,4,7,10,13,16-hexaoxacyclononadecane?
The IUPAC name of 18-(1,4,7,10,13,16-hexaoxacyclononadec-18-yl)-1,4,7,10,13,16-hexaoxacyclononadecane (CID 560657) is 18-(1,4,7,10,13,16-hexaoxacyclononadec-18-yl)-1,4,7,10,13,16-hexaoxacyclononadecane.
What is the SMILES notation for 18-(1,4,7,10,13,16-hexaoxacyclononadec-18-yl)-1,4,7,10,13,16-hexaoxacyclononadecane?
The canonical SMILES for 18-(1,4,7,10,13,16-hexaoxacyclononadec-18-yl)-1,4,7,10,13,16-hexaoxacyclononadecane is C1COCCOCCOCC(C2COCCOCCOCCOCCOCCOC2)COCCOCCO1.
What is the InChIKey of 18-(1,4,7,10,13,16-hexaoxacyclononadec-18-yl)-1,4,7,10,13,16-hexaoxacyclononadecane?
The InChIKey is QEJJTNQQQOOYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O12/c1-2-28-6-10-32-14-18-36-22-25(21-35-17-13-31-9-5-27-1)26-23-37-19-15-33-11-7-29-3-4-30-8-12-34-16-20-38-24-26/h25-26H,1-24H2.
What are the key properties of 18-(1,4,7,10,13,16-hexaoxacyclononadec-18-yl)-1,4,7,10,13,16-hexaoxacyclononadecane?
18-(1,4,7,10,13,16-hexaoxacyclononadec-18-yl)-1,4,7,10,13,16-hexaoxacyclononadecane has a molecular weight of 554.67 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(1,4,7,10,13,16-hexaoxacyclononadec-18-yl)-1,4,7,10,13,16-hexaoxacyclononadecane is sourced from PubChem (CID 560657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).