nonyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

C16H26F3NO3 — CID 91724275

IUPACnonyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCC
InChIInChI=1S/C16H26F3NO3/c1-3-5-6-7-8-9-10-12-23-14(21)13(11-4-2)20-15(22)16(17,18)19/h4,13H,2-3,5-12H2,1H3,(H,20,22)
InChIKeyXGQSKOPMZCNKNF-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.90
Rot. Bonds12

About nonyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

nonyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 91724275) has the molecular formula C16H26F3NO3 and a molecular weight of 337.38 g/mol. Its IUPAC name is nonyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Namenonyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID91724275
Molecular FormulaC16H26F3NO3
Molecular Weight337.38 g/mol
Exact Mass337.19
IUPAC Namenonyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCC
InChIInChI=1S/C16H26F3NO3/c1-3-5-6-7-8-9-10-12-23-14(21)13(11-4-2)20-15(22)16(17,18)19/h4,13H,2-3,5-12H2,1H3,(H,20,22)
InChIKeyXGQSKOPMZCNKNF-UHFFFAOYSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.90
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'}

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Related Compounds

Ethyl (2S)-2-acetamidonon-8-enoate
CID 53993646
l-Alanine, N-(heptafluorobutyryl)-, undec-10-enyl ester
CID 6425711
l-Alanine, N-(heptafluorobutyryl)-, dodecyl ester
CID 6425715
l-Allylglycine, N-trifluoroacetyl-, ethyl ester
CID 13448017
d-Allylglycine, N-trifluoroacetyl-, isohexyl ester
CID 91724228
l-Allylglycine, N-trifluoroacetyl-, propyl ester
CID 91724229
d-Allylglycine, N-trifluoroacetyl-, isobutyl ester
CID 91724234
d-Allylglycine, N-trifluoroacetyl-, butyl ester
CID 91724235
d-Allylglycine, N-trifluoroacetyl-, heptyl ester
CID 91724236
d-Allylglycine, N-trifluoroacetyl-, decyl ester
CID 91724276
d-Allylglycine, N-trifluoroacetyl-, octyl ester
CID 91724277
d-Allylglycine, N-trifluoroacetyl-, undecyl ester
CID 91724278

Frequently Asked Questions

What is the IUPAC name of nonyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of nonyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 91724275) is nonyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for nonyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for nonyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCC.
What is the InChIKey of nonyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is XGQSKOPMZCNKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3NO3/c1-3-5-6-7-8-9-10-12-23-14(21)13(11-4-2)20-15(22)16(17,18)19/h4,13H,2-3,5-12H2,1H3,(H,20,22).
What are the key properties of nonyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
nonyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 337.38 g/mol, XLogP of 3.90, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 91724275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).