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

C17H28F3NO3 — CID 91724276

IUPACdecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCC
InChIInChI=1S/C17H28F3NO3/c1-3-5-6-7-8-9-10-11-13-24-15(22)14(12-4-2)21-16(23)17(18,19)20/h4,14H,2-3,5-13H2,1H3,(H,21,23)
InChIKeyAUMHVELDAYMRCJ-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.29
Rot. Bonds13

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

decyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 91724276) has the molecular formula C17H28F3NO3 and a molecular weight of 351.41 g/mol. Its IUPAC name is decyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Namedecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID91724276
Molecular FormulaC17H28F3NO3
Molecular Weight351.41 g/mol
Exact Mass351.20
IUPAC Namedecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCC
InChIInChI=1S/C17H28F3NO3/c1-3-5-6-7-8-9-10-11-13-24-15(22)14(12-4-2)21-16(23)17(18,19)20/h4,14H,2-3,5-13H2,1H3,(H,21,23)
InChIKeyAUMHVELDAYMRCJ-UHFFFAOYSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.29
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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Related Compounds

Ethyl (2S)-2-acetamidonon-8-enoate
CID 53993646
l-Alanine, N-(heptafluorobutyryl)-, undec-10-enyl ester
CID 6425711
l-Alanine, N-(heptafluorobutyryl)-, dodecyl ester
CID 6425715
l-Allylglycine, N-trifluoroacetyl-, ethyl ester
CID 13448017
d-Allylglycine, N-trifluoroacetyl-, isohexyl ester
CID 91724228
l-Allylglycine, N-trifluoroacetyl-, propyl ester
CID 91724229
d-Allylglycine, N-trifluoroacetyl-, isobutyl ester
CID 91724234
d-Allylglycine, N-trifluoroacetyl-, butyl ester
CID 91724235
d-Allylglycine, N-trifluoroacetyl-, heptyl ester
CID 91724236
d-Allylglycine, N-trifluoroacetyl-, nonyl ester
CID 91724275
d-Allylglycine, N-trifluoroacetyl-, octyl ester
CID 91724277
d-Allylglycine, N-trifluoroacetyl-, undecyl ester
CID 91724278

Frequently Asked Questions

What is the IUPAC name of decyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of decyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 91724276) is decyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for decyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for decyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCC.
What is the InChIKey of decyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is AUMHVELDAYMRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3NO3/c1-3-5-6-7-8-9-10-11-13-24-15(22)14(12-4-2)21-16(23)17(18,19)20/h4,14H,2-3,5-13H2,1H3,(H,21,23).
What are the key properties of decyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
decyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 351.41 g/mol, XLogP of 4.29, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 91724276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).