nonyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate

C22H26F15NO3 — CID 91745603

IUPACnonyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCCCCCCC
InChIInChI=1S/C22H26F15NO3/c1-3-5-6-7-8-9-10-12-41-14(39)13(11-4-2)38-15(40)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)37/h4,13H,2-3,5-12H2,1H3,(H,38,40)
InChIKeyRSQWZWYKPCFJDK-UHFFFAOYSA-N
MW637.42 g/mol
LogP7.72
Rot. Bonds18

About nonyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate

nonyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate (PubChem CID 91745603) has the molecular formula C22H26F15NO3 and a molecular weight of 637.42 g/mol. Its IUPAC name is nonyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate.

Molecular Properties

Compound Namenonyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
PubChem CID91745603
Molecular FormulaC22H26F15NO3
Molecular Weight637.42 g/mol
Exact Mass637.17
IUPAC Namenonyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCCCCCCC
InChIInChI=1S/C22H26F15NO3/c1-3-5-6-7-8-9-10-12-41-14(39)13(11-4-2)38-15(40)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)37/h4,13H,2-3,5-12H2,1H3,(H,38,40)
InChIKeyRSQWZWYKPCFJDK-UHFFFAOYSA-N
XLogP7.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.42
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze nonyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate with MolForge

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Related Compounds

Ethyl (2S)-2-acetamidonon-8-enoate
CID 53993646
Butyl 2-[(trifluoroacetyl)amino]octanoate
CID 534703
l-Alanine, N-(heptafluorobutyryl)-, undec-10-enyl ester
CID 6425711
d-Allylglycine, N-trifluoroacetyl-, heptyl ester
CID 91724236
d-Allylglycine, N-trifluoroacetyl-, nonyl ester
CID 91724275
d-Allylglycine, N-trifluoroacetyl-, decyl ester
CID 91724276
d-Allylglycine, N-trifluoroacetyl-, octyl ester
CID 91724277
d-Allylglycine, N-trifluoroacetyl-, undecyl ester
CID 91724278
d.allylglycine, N-trifluoroacetyl-, dodecyl ester
CID 91724279
d-Allylglycine, N-trifluoroacetyl-, tetradecyl ester
CID 91724385
d-Allylglycine, N-trifluoroacetyl-, pentadecyl ester
CID 91724386
d-Allylglycine, N-trifluoroacetyl-, hexadecyl ester
CID 91724387

Frequently Asked Questions

What is the IUPAC name of nonyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The IUPAC name of nonyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate (CID 91745603) is nonyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate.
What is the SMILES notation for nonyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The canonical SMILES for nonyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate is C=CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCCCCCCC.
What is the InChIKey of nonyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The InChIKey is RSQWZWYKPCFJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F15NO3/c1-3-5-6-7-8-9-10-12-41-14(39)13(11-4-2)38-15(40)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)37/h4,13H,2-3,5-12H2,1H3,(H,38,40).
What are the key properties of nonyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
nonyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate has a molecular weight of 637.42 g/mol, XLogP of 7.72, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate is sourced from PubChem (CID 91745603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).