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

C18H30F3NO3 — CID 91724278

IUPACundecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCCC
InChIInChI=1S/C18H30F3NO3/c1-3-5-6-7-8-9-10-11-12-14-25-16(23)15(13-4-2)22-17(24)18(19,20)21/h4,15H,2-3,5-14H2,1H3,(H,22,24)
InChIKeyBCEYUQAXVHGYMB-UHFFFAOYSA-N
MW365.44 g/mol
LogP4.68
Rot. Bonds14

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

undecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 91724278) has the molecular formula C18H30F3NO3 and a molecular weight of 365.44 g/mol. Its IUPAC name is undecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Nameundecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID91724278
Molecular FormulaC18H30F3NO3
Molecular Weight365.44 g/mol
Exact Mass365.22
IUPAC Nameundecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCCC
InChIInChI=1S/C18H30F3NO3/c1-3-5-6-7-8-9-10-11-12-14-25-16(23)15(13-4-2)22-17(24)18(19,20)21/h4,15H,2-3,5-14H2,1H3,(H,22,24)
InChIKeyBCEYUQAXVHGYMB-UHFFFAOYSA-N
XLogP4.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 54.68
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 undecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of undecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 91724278) is undecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for undecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for undecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCCC.
What is the InChIKey of undecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is BCEYUQAXVHGYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3NO3/c1-3-5-6-7-8-9-10-11-12-14-25-16(23)15(13-4-2)22-17(24)18(19,20)21/h4,15H,2-3,5-14H2,1H3,(H,22,24).
What are the key properties of undecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
undecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 365.44 g/mol, XLogP of 4.68, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 91724278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).