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

C47H92F3NO3 — CID 142378847

IUPACnonyl 8-[8-heptadecan-9-yloxynonyl(4,4,4-trifluorobutyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(C)OC(CCCCCCCC)CCCCCCCC)CCCC(F)(F)F
InChIInChI=1S/C47H92F3NO3/c1-5-8-11-14-17-26-33-43-53-46(52)38-30-23-19-25-32-41-51(42-34-39-47(48,49)50)40-31-24-18-20-27-35-44(4)54-45(36-28-21-15-12-9-6-2)37-29-22-16-13-10-7-3/h44-45H,5-43H2,1-4H3
InChIKeyUFGWXUHLSHNCIN-UHFFFAOYSA-N
MW776.25 g/mol
LogP15.88
Rot. Bonds43

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

nonyl 8-[8-heptadecan-9-yloxynonyl(4,4,4-trifluorobutyl)amino]octanoate (PubChem CID 142378847) has the molecular formula C47H92F3NO3 and a molecular weight of 776.25 g/mol. Its IUPAC name is nonyl 8-[8-heptadecan-9-yloxynonyl(4,4,4-trifluorobutyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[8-heptadecan-9-yloxynonyl(4,4,4-trifluorobutyl)amino]octanoate
PubChem CID142378847
Molecular FormulaC47H92F3NO3
Molecular Weight776.25 g/mol
Exact Mass775.70
IUPAC Namenonyl 8-[8-heptadecan-9-yloxynonyl(4,4,4-trifluorobutyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(C)OC(CCCCCCCC)CCCCCCCC)CCCC(F)(F)F
InChIInChI=1S/C47H92F3NO3/c1-5-8-11-14-17-26-33-43-53-46(52)38-30-23-19-25-32-41-51(42-34-39-47(48,49)50)40-31-24-18-20-27-35-44(4)54-45(36-28-21-15-12-9-6-2)37-29-22-16-13-10-7-3/h44-45H,5-43H2,1-4H3
InChIKeyUFGWXUHLSHNCIN-UHFFFAOYSA-N
XLogP15.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.25
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze nonyl 8-[8-heptadecan-9-yloxynonyl(4,4,4-trifluorobutyl)amino]octanoate with MolForge

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Related Compounds

nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate
CID 142497734
6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate
CID 164814048
nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate
CID 134560984
octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate
CID 168924561
nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate
CID 138492393
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[8-heptadecan-9-yloxynonyl(4,4,4-trifluorobutyl)amino]octanoate?
The IUPAC name of nonyl 8-[8-heptadecan-9-yloxynonyl(4,4,4-trifluorobutyl)amino]octanoate (CID 142378847) is nonyl 8-[8-heptadecan-9-yloxynonyl(4,4,4-trifluorobutyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[8-heptadecan-9-yloxynonyl(4,4,4-trifluorobutyl)amino]octanoate?
The canonical SMILES for nonyl 8-[8-heptadecan-9-yloxynonyl(4,4,4-trifluorobutyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(C)OC(CCCCCCCC)CCCCCCCC)CCCC(F)(F)F.
What is the InChIKey of nonyl 8-[8-heptadecan-9-yloxynonyl(4,4,4-trifluorobutyl)amino]octanoate?
The InChIKey is UFGWXUHLSHNCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H92F3NO3/c1-5-8-11-14-17-26-33-43-53-46(52)38-30-23-19-25-32-41-51(42-34-39-47(48,49)50)40-31-24-18-20-27-35-44(4)54-45(36-28-21-15-12-9-6-2)37-29-22-16-13-10-7-3/h44-45H,5-43H2,1-4H3.
What are the key properties of nonyl 8-[8-heptadecan-9-yloxynonyl(4,4,4-trifluorobutyl)amino]octanoate?
nonyl 8-[8-heptadecan-9-yloxynonyl(4,4,4-trifluorobutyl)amino]octanoate has a molecular weight of 776.25 g/mol, XLogP of 15.88, 43 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[8-heptadecan-9-yloxynonyl(4,4,4-trifluorobutyl)amino]octanoate is sourced from PubChem (CID 142378847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).