undecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

C19H32F5NO3 — CID 91735367

IUPACundecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C19H32F5NO3/c1-4-5-6-7-8-9-10-11-12-13-28-16(26)15(14(2)3)25-17(27)18(20,21)19(22,23)24/h14-15H,4-13H2,1-3H3,(H,25,27)
InChIKeyKBSKAAMVBRAHSU-UHFFFAOYSA-N
MW417.46 g/mol
LogP5.40
Rot. Bonds14

About undecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

undecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735367) has the molecular formula C19H32F5NO3 and a molecular weight of 417.46 g/mol. Its IUPAC name is undecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Nameundecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735367
Molecular FormulaC19H32F5NO3
Molecular Weight417.46 g/mol
Exact Mass417.23
IUPAC Nameundecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C19H32F5NO3/c1-4-5-6-7-8-9-10-11-12-13-28-16(26)15(14(2)3)25-17(27)18(20,21)19(22,23)24/h14-15H,4-13H2,1-3H3,(H,25,27)
InChIKeyKBSKAAMVBRAHSU-UHFFFAOYSA-N
XLogP5.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze undecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of undecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of undecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735367) is undecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for undecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for undecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of undecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is KBSKAAMVBRAHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F5NO3/c1-4-5-6-7-8-9-10-11-12-13-28-16(26)15(14(2)3)25-17(27)18(20,21)19(22,23)24/h14-15H,4-13H2,1-3H3,(H,25,27).
What are the key properties of undecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
undecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 417.46 g/mol, XLogP of 5.40, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).