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

C23H40F3NO3 — CID 91724387

IUPAChexadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H40F3NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-30-21(28)20(18-4-2)27-22(29)23(24,25)26/h4,20H,2-3,5-19H2,1H3,(H,27,29)
InChIKeyPHHQWGXUCKFECQ-UHFFFAOYSA-N
MW435.57 g/mol
LogP6.63
Rot. Bonds19

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

hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 91724387) has the molecular formula C23H40F3NO3 and a molecular weight of 435.57 g/mol. Its IUPAC name is hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Namehexadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID91724387
Molecular FormulaC23H40F3NO3
Molecular Weight435.57 g/mol
Exact Mass435.30
IUPAC Namehexadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H40F3NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-30-21(28)20(18-4-2)27-22(29)23(24,25)26/h4,20H,2-3,5-19H2,1H3,(H,27,29)
InChIKeyPHHQWGXUCKFECQ-UHFFFAOYSA-N
XLogP6.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.63
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 hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 91724387) is hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is PHHQWGXUCKFECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F3NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-30-21(28)20(18-4-2)27-22(29)23(24,25)26/h4,20H,2-3,5-19H2,1H3,(H,27,29).
What are the key properties of hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 435.57 g/mol, XLogP of 6.63, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 91724387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).