[4-oxo-3-(2-tetradecanoyloxyethyl)-9-[(2,2,2-trifluoroacetyl)amino]nonyl] tetradecanoate

C41H74F3NO6 — CID 140929146

IUPAC[4-oxo-3-(2-tetradecanoyloxyethyl)-9-[(2,2,2-trifluoroacetyl)amino]nonyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCC(CCOC(=O)CCCCCCCCCCCCC)C(=O)CCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C41H74F3NO6/c1-3-5-7-9-11-13-15-17-19-21-25-29-38(47)50-34-31-36(37(46)28-24-23-27-33-45-40(49)41(42,43)44)32-35-51-39(48)30-26-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H,45,49)
InChIKeyUQXBJNKKJZFRIW-UHFFFAOYSA-N
MW734.04 g/mol
LogP11.68
Rot. Bonds37

About [4-oxo-3-(2-tetradecanoyloxyethyl)-9-[(2,2,2-trifluoroacetyl)amino]nonyl] tetradecanoate

[4-oxo-3-(2-tetradecanoyloxyethyl)-9-[(2,2,2-trifluoroacetyl)amino]nonyl] tetradecanoate (PubChem CID 140929146) has the molecular formula C41H74F3NO6 and a molecular weight of 734.04 g/mol. Its IUPAC name is [4-oxo-3-(2-tetradecanoyloxyethyl)-9-[(2,2,2-trifluoroacetyl)amino]nonyl] tetradecanoate.

Molecular Properties

Compound Name[4-oxo-3-(2-tetradecanoyloxyethyl)-9-[(2,2,2-trifluoroacetyl)amino]nonyl] tetradecanoate
PubChem CID140929146
Molecular FormulaC41H74F3NO6
Molecular Weight734.04 g/mol
Exact Mass733.55
IUPAC Name[4-oxo-3-(2-tetradecanoyloxyethyl)-9-[(2,2,2-trifluoroacetyl)amino]nonyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCC(CCOC(=O)CCCCCCCCCCCCC)C(=O)CCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C41H74F3NO6/c1-3-5-7-9-11-13-15-17-19-21-25-29-38(47)50-34-31-36(37(46)28-24-23-27-33-45-40(49)41(42,43)44)32-35-51-39(48)30-26-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H,45,49)
InChIKeyUQXBJNKKJZFRIW-UHFFFAOYSA-N
XLogP11.68
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.04
LogP ≤ 511.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [4-oxo-3-(2-tetradecanoyloxyethyl)-9-[(2,2,2-trifluoroacetyl)amino]nonyl] tetradecanoate?
The IUPAC name of [4-oxo-3-(2-tetradecanoyloxyethyl)-9-[(2,2,2-trifluoroacetyl)amino]nonyl] tetradecanoate (CID 140929146) is [4-oxo-3-(2-tetradecanoyloxyethyl)-9-[(2,2,2-trifluoroacetyl)amino]nonyl] tetradecanoate.
What is the SMILES notation for [4-oxo-3-(2-tetradecanoyloxyethyl)-9-[(2,2,2-trifluoroacetyl)amino]nonyl] tetradecanoate?
The canonical SMILES for [4-oxo-3-(2-tetradecanoyloxyethyl)-9-[(2,2,2-trifluoroacetyl)amino]nonyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCCC(CCOC(=O)CCCCCCCCCCCCC)C(=O)CCCCCNC(=O)C(F)(F)F.
What is the InChIKey of [4-oxo-3-(2-tetradecanoyloxyethyl)-9-[(2,2,2-trifluoroacetyl)amino]nonyl] tetradecanoate?
The InChIKey is UQXBJNKKJZFRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74F3NO6/c1-3-5-7-9-11-13-15-17-19-21-25-29-38(47)50-34-31-36(37(46)28-24-23-27-33-45-40(49)41(42,43)44)32-35-51-39(48)30-26-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H,45,49).
What are the key properties of [4-oxo-3-(2-tetradecanoyloxyethyl)-9-[(2,2,2-trifluoroacetyl)amino]nonyl] tetradecanoate?
[4-oxo-3-(2-tetradecanoyloxyethyl)-9-[(2,2,2-trifluoroacetyl)amino]nonyl] tetradecanoate has a molecular weight of 734.04 g/mol, XLogP of 11.68, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-(2-tetradecanoyloxyethyl)-9-[(2,2,2-trifluoroacetyl)amino]nonyl] tetradecanoate is sourced from PubChem (CID 140929146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).