hexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate

C40H76F3NO4 — CID 155719881

IUPAChexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate
SMILESCCCCCCCC(CCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCCC)CCCC(F)(F)F
InChIInChI=1S/C40H76F3NO4/c1-4-7-10-15-21-29-37(28-20-11-8-5-2)48-39(46)31-23-17-14-19-25-34-44(35-27-32-40(41,42)43)33-24-18-13-16-22-30-38(45)47-36-26-12-9-6-3/h37H,4-36H2,1-3H3
InChIKeyOQWNZPPLRPMOBN-UHFFFAOYSA-N
MW692.04 g/mol
LogP12.68
Rot. Bonds36

About hexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate

hexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate (PubChem CID 155719881) has the molecular formula C40H76F3NO4 and a molecular weight of 692.04 g/mol. Its IUPAC name is hexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate.

Molecular Properties

Compound Namehexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate
PubChem CID155719881
Molecular FormulaC40H76F3NO4
Molecular Weight692.04 g/mol
Exact Mass691.57
IUPAC Namehexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate
SMILESCCCCCCCC(CCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCCC)CCCC(F)(F)F
InChIInChI=1S/C40H76F3NO4/c1-4-7-10-15-21-29-37(28-20-11-8-5-2)48-39(46)31-23-17-14-19-25-34-44(35-27-32-40(41,42)43)33-24-18-13-16-22-30-38(45)47-36-26-12-9-6-3/h37H,4-36H2,1-3H3
InChIKeyOQWNZPPLRPMOBN-UHFFFAOYSA-N
XLogP12.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.04
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze hexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate with MolForge

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Related Compounds

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Bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium chloride
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SM-102
CID 126697616
Lipidv-004
CID 126697428
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CID 21503945
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CID 21503976
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CID 58855469
ethyl 7-[N-(4-acetoxy-9,9,9-trifluorononyl)cyanamido]heptanoate
CID 86734151
Bis(2-hexadecanoyloxypropyl)-dimethylazanium
CID 87192415

Frequently Asked Questions

What is the IUPAC name of hexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate?
The IUPAC name of hexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate (CID 155719881) is hexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate.
What is the SMILES notation for hexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate?
The canonical SMILES for hexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate is CCCCCCCC(CCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCCC)CCCC(F)(F)F.
What is the InChIKey of hexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate?
The InChIKey is OQWNZPPLRPMOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H76F3NO4/c1-4-7-10-15-21-29-37(28-20-11-8-5-2)48-39(46)31-23-17-14-19-25-34-44(35-27-32-40(41,42)43)33-24-18-13-16-22-30-38(45)47-36-26-12-9-6-3/h37H,4-36H2,1-3H3.
What are the key properties of hexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate?
hexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate has a molecular weight of 692.04 g/mol, XLogP of 12.68, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate is sourced from PubChem (CID 155719881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).