nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate

C46H88F3NO4 — CID 126717598

IUPACnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCC(F)(F)F
InChIInChI=1S/C46H88F3NO4/c1-4-7-10-13-16-25-32-42-53-44(51)36-28-21-17-23-30-39-50(41-33-38-46(47,48)49)40-31-24-18-22-29-37-45(52)54-43(34-26-19-14-11-8-5-2)35-27-20-15-12-9-6-3/h43H,4-42H2,1-3H3
InChIKeyVELWNZIYXUJVHA-UHFFFAOYSA-N
MW776.21 g/mol
LogP15.02
Rot. Bonds42

About nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate

nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate (PubChem CID 126717598) has the molecular formula C46H88F3NO4 and a molecular weight of 776.21 g/mol. Its IUPAC name is nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate
PubChem CID126717598
Molecular FormulaC46H88F3NO4
Molecular Weight776.21 g/mol
Exact Mass775.67
IUPAC Namenonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCC(F)(F)F
InChIInChI=1S/C46H88F3NO4/c1-4-7-10-13-16-25-32-42-53-44(51)36-28-21-17-23-30-39-50(41-33-38-46(47,48)49)40-31-24-18-22-29-37-45(52)54-43(34-26-19-14-11-8-5-2)35-27-20-15-12-9-6-3/h43H,4-42H2,1-3H3
InChIKeyVELWNZIYXUJVHA-UHFFFAOYSA-N
XLogP15.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.21
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate?
The IUPAC name of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate (CID 126717598) is nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate?
The canonical SMILES for nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCC(F)(F)F.
What is the InChIKey of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate?
The InChIKey is VELWNZIYXUJVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H88F3NO4/c1-4-7-10-13-16-25-32-42-53-44(51)36-28-21-17-23-30-39-50(41-33-38-46(47,48)49)40-31-24-18-22-29-37-45(52)54-43(34-26-19-14-11-8-5-2)35-27-20-15-12-9-6-3/h43H,4-42H2,1-3H3.
What are the key properties of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate?
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate has a molecular weight of 776.21 g/mol, XLogP of 15.02, 42 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate is sourced from PubChem (CID 126717598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).