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

C22H38F3NO3 — CID 91724386

IUPACpentadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C22H38F3NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-29-20(27)19(17-4-2)26-21(28)22(23,24)25/h4,19H,2-3,5-18H2,1H3,(H,26,28)
InChIKeyHOSGZDDRXYZSSU-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.24
Rot. Bonds18

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

pentadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 91724386) has the molecular formula C22H38F3NO3 and a molecular weight of 421.54 g/mol. Its IUPAC name is pentadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Namepentadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID91724386
Molecular FormulaC22H38F3NO3
Molecular Weight421.54 g/mol
Exact Mass421.28
IUPAC Namepentadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C22H38F3NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-29-20(27)19(17-4-2)26-21(28)22(23,24)25/h4,19H,2-3,5-18H2,1H3,(H,26,28)
InChIKeyHOSGZDDRXYZSSU-UHFFFAOYSA-N
XLogP6.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.24
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 pentadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of pentadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 91724386) is pentadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for pentadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for pentadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCCCCCCC.
What is the InChIKey of pentadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is HOSGZDDRXYZSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F3NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-29-20(27)19(17-4-2)26-21(28)22(23,24)25/h4,19H,2-3,5-18H2,1H3,(H,26,28).
What are the key properties of pentadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
pentadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 421.54 g/mol, XLogP of 6.24, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 91724386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).