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

C21H36F3NO3 — CID 91724385

IUPACtetradecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C21H36F3NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-28-19(26)18(16-4-2)25-20(27)21(22,23)24/h4,18H,2-3,5-17H2,1H3,(H,25,27)
InChIKeyLNNPDKZZYAWWAV-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.85
Rot. Bonds17

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

tetradecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 91724385) has the molecular formula C21H36F3NO3 and a molecular weight of 407.52 g/mol. Its IUPAC name is tetradecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Nametetradecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID91724385
Molecular FormulaC21H36F3NO3
Molecular Weight407.52 g/mol
Exact Mass407.26
IUPAC Nametetradecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C21H36F3NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-28-19(26)18(16-4-2)25-20(27)21(22,23)24/h4,18H,2-3,5-17H2,1H3,(H,25,27)
InChIKeyLNNPDKZZYAWWAV-UHFFFAOYSA-N
XLogP5.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.85
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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Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of tetradecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 91724385) is tetradecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for tetradecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for tetradecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of tetradecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is LNNPDKZZYAWWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F3NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-28-19(26)18(16-4-2)25-20(27)21(22,23)24/h4,18H,2-3,5-17H2,1H3,(H,25,27).
What are the key properties of tetradecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
tetradecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 407.52 g/mol, XLogP of 5.85, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 91724385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).