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

C19H32F3NO3 — CID 91724279

IUPACdodecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C19H32F3NO3/c1-3-5-6-7-8-9-10-11-12-13-15-26-17(24)16(14-4-2)23-18(25)19(20,21)22/h4,16H,2-3,5-15H2,1H3,(H,23,25)
InChIKeyUJNGFYDQWVRLOQ-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.07
Rot. Bonds15

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

dodecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 91724279) has the molecular formula C19H32F3NO3 and a molecular weight of 379.46 g/mol. Its IUPAC name is dodecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Namedodecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID91724279
Molecular FormulaC19H32F3NO3
Molecular Weight379.46 g/mol
Exact Mass379.23
IUPAC Namedodecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C19H32F3NO3/c1-3-5-6-7-8-9-10-11-12-13-15-26-17(24)16(14-4-2)23-18(25)19(20,21)22/h4,16H,2-3,5-15H2,1H3,(H,23,25)
InChIKeyUJNGFYDQWVRLOQ-UHFFFAOYSA-N
XLogP5.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.07
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 dodecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of dodecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 91724279) is dodecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for dodecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for dodecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is UJNGFYDQWVRLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F3NO3/c1-3-5-6-7-8-9-10-11-12-13-15-26-17(24)16(14-4-2)23-18(25)19(20,21)22/h4,16H,2-3,5-15H2,1H3,(H,23,25).
What are the key properties of dodecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
dodecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 379.46 g/mol, XLogP of 5.07, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 91724279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).