2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate

C16H26F3NO3 — CID 54112096

IUPAC2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate
SMILESCCCCCCC=CC(NC(=O)C(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C16H26F3NO3/c1-4-5-6-7-8-9-10-13(14(21)23-11-12(2)3)20-15(22)16(17,18)19/h9-10,12-13H,4-8,11H2,1-3H3,(H,20,22)
InChIKeyNHVHFAILVGXCLE-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.76
Rot. Bonds10

About 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate

2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate (PubChem CID 54112096) has the molecular formula C16H26F3NO3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate.

Molecular Properties

Compound Name2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate
PubChem CID54112096
Molecular FormulaC16H26F3NO3
Molecular Weight337.38 g/mol
Exact Mass337.19
IUPAC Name2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate
SMILESCCCCCCC=CC(NC(=O)C(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C16H26F3NO3/c1-4-5-6-7-8-9-10-13(14(21)23-11-12(2)3)20-15(22)16(17,18)19/h9-10,12-13H,4-8,11H2,1-3H3,(H,20,22)
InChIKeyNHVHFAILVGXCLE-UHFFFAOYSA-N
XLogP3.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.76
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 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate?
The IUPAC name of 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate (CID 54112096) is 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate.
What is the SMILES notation for 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate?
The canonical SMILES for 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate is CCCCCCC=CC(NC(=O)C(F)(F)F)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate?
The InChIKey is NHVHFAILVGXCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3NO3/c1-4-5-6-7-8-9-10-13(14(21)23-11-12(2)3)20-15(22)16(17,18)19/h9-10,12-13H,4-8,11H2,1-3H3,(H,20,22).
What are the key properties of 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate?
2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate has a molecular weight of 337.38 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate is sourced from PubChem (CID 54112096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).