[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] octanoate

C21H34F7NO4 — CID 58855445

IUPAC[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] octanoate
SMILESCCCCCCCC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C21H34F7NO4/c1-2-3-4-5-6-7-18(30)33-17(15-32-13-10-29-8-11-31-12-9-29)14-19(22,23)20(24,25)16-21(26,27)28/h17H,2-16H2,1H3
InChIKeyWACSLSQLJBMBAE-UHFFFAOYSA-N
MW497.49 g/mol
LogP5.22
Rot. Bonds16

About [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] octanoate

[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] octanoate (PubChem CID 58855445) has the molecular formula C21H34F7NO4 and a molecular weight of 497.49 g/mol. Its IUPAC name is [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] octanoate.

Molecular Properties

Compound Name[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] octanoate
PubChem CID58855445
Molecular FormulaC21H34F7NO4
Molecular Weight497.49 g/mol
Exact Mass497.24
IUPAC Name[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] octanoate
SMILESCCCCCCCC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C21H34F7NO4/c1-2-3-4-5-6-7-18(30)33-17(15-32-13-10-29-8-11-31-12-9-29)14-19(22,23)20(24,25)16-21(26,27)28/h17H,2-16H2,1H3
InChIKeyWACSLSQLJBMBAE-UHFFFAOYSA-N
XLogP5.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.49
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] octanoate?
The IUPAC name of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] octanoate (CID 58855445) is [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] octanoate.
What is the SMILES notation for [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] octanoate?
The canonical SMILES for [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] octanoate is CCCCCCCC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F.
What is the InChIKey of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] octanoate?
The InChIKey is WACSLSQLJBMBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F7NO4/c1-2-3-4-5-6-7-18(30)33-17(15-32-13-10-29-8-11-31-12-9-29)14-19(22,23)20(24,25)16-21(26,27)28/h17H,2-16H2,1H3.
What are the key properties of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] octanoate?
[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] octanoate has a molecular weight of 497.49 g/mol, XLogP of 5.22, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] octanoate is sourced from PubChem (CID 58855445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).