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

C15H24F3NO3 — CID 91724277

IUPACoctyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCC
InChIInChI=1S/C15H24F3NO3/c1-3-5-6-7-8-9-11-22-13(20)12(10-4-2)19-14(21)15(16,17)18/h4,12H,2-3,5-11H2,1H3,(H,19,21)
InChIKeyLNEIYCZIRDSDSI-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.51
Rot. Bonds11

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

octyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 91724277) has the molecular formula C15H24F3NO3 and a molecular weight of 323.36 g/mol. Its IUPAC name is octyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Nameoctyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID91724277
Molecular FormulaC15H24F3NO3
Molecular Weight323.36 g/mol
Exact Mass323.17
IUPAC Nameoctyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCC
InChIInChI=1S/C15H24F3NO3/c1-3-5-6-7-8-9-11-22-13(20)12(10-4-2)19-14(21)15(16,17)18/h4,12H,2-3,5-11H2,1H3,(H,19,21)
InChIKeyLNEIYCZIRDSDSI-UHFFFAOYSA-N
XLogP3.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.51
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 octyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of octyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 91724277) is octyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for octyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for octyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is LNEIYCZIRDSDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3NO3/c1-3-5-6-7-8-9-11-22-13(20)12(10-4-2)19-14(21)15(16,17)18/h4,12H,2-3,5-11H2,1H3,(H,19,21).
What are the key properties of octyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
octyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 323.36 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 91724277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).