nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6,6,6-trifluorohexyl)amino]octanoate

C48H92F3NO4 — CID 155451946

IUPACnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6,6,6-trifluorohexyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCCC(F)(F)F
InChIInChI=1S/C48H92F3NO4/c1-4-7-10-13-16-25-35-44-55-46(53)38-29-21-17-23-32-41-52(43-34-26-31-40-48(49,50)51)42-33-24-18-22-30-39-47(54)56-45(36-27-19-14-11-8-5-2)37-28-20-15-12-9-6-3/h45H,4-44H2,1-3H3
InChIKeyBHXLVEXHHFTOJG-UHFFFAOYSA-N
MW804.26 g/mol
LogP15.80
Rot. Bonds44

About nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6,6,6-trifluorohexyl)amino]octanoate

nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6,6,6-trifluorohexyl)amino]octanoate (PubChem CID 155451946) has the molecular formula C48H92F3NO4 and a molecular weight of 804.26 g/mol. Its IUPAC name is nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6,6,6-trifluorohexyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6,6,6-trifluorohexyl)amino]octanoate
PubChem CID155451946
Molecular FormulaC48H92F3NO4
Molecular Weight804.26 g/mol
Exact Mass803.70
IUPAC Namenonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6,6,6-trifluorohexyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCCC(F)(F)F
InChIInChI=1S/C48H92F3NO4/c1-4-7-10-13-16-25-35-44-55-46(53)38-29-21-17-23-32-41-52(43-34-26-31-40-48(49,50)51)42-33-24-18-22-30-39-47(54)56-45(36-27-19-14-11-8-5-2)37-28-20-15-12-9-6-3/h45H,4-44H2,1-3H3
InChIKeyBHXLVEXHHFTOJG-UHFFFAOYSA-N
XLogP15.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.26
LogP ≤ 515.80
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)-(6,6,6-trifluorohexyl)amino]octanoate?
The IUPAC name of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6,6,6-trifluorohexyl)amino]octanoate (CID 155451946) is nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6,6,6-trifluorohexyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6,6,6-trifluorohexyl)amino]octanoate?
The canonical SMILES for nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6,6,6-trifluorohexyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCCC(F)(F)F.
What is the InChIKey of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6,6,6-trifluorohexyl)amino]octanoate?
The InChIKey is BHXLVEXHHFTOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92F3NO4/c1-4-7-10-13-16-25-35-44-55-46(53)38-29-21-17-23-32-41-52(43-34-26-31-40-48(49,50)51)42-33-24-18-22-30-39-47(54)56-45(36-27-19-14-11-8-5-2)37-28-20-15-12-9-6-3/h45H,4-44H2,1-3H3.
What are the key properties of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6,6,6-trifluorohexyl)amino]octanoate?
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6,6,6-trifluorohexyl)amino]octanoate has a molecular weight of 804.26 g/mol, XLogP of 15.80, 44 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)-(6,6,6-trifluorohexyl)amino]octanoate is sourced from PubChem (CID 155451946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).