decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate

C19H32F5NO3 — CID 91736794

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

About decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate

decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate (PubChem CID 91736794) has the molecular formula C19H32F5NO3 and a molecular weight of 417.46 g/mol. Its IUPAC name is decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.

Molecular Properties

Compound Namedecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
PubChem CID91736794
Molecular FormulaC19H32F5NO3
Molecular Weight417.46 g/mol
Exact Mass417.23
IUPAC Namedecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)CC
InChIInChI=1S/C19H32F5NO3/c1-4-6-7-8-9-10-11-12-13-28-16(26)15(14(3)5-2)25-17(27)18(20,21)19(22,23)24/h14-15H,4-13H2,1-3H3,(H,25,27)
InChIKeyVOGQDFGPQBLICO-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'}

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Frequently Asked Questions

What is the IUPAC name of decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The IUPAC name of decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate (CID 91736794) is decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.
What is the SMILES notation for decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The canonical SMILES for decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate is CCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)CC.
What is the InChIKey of decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The InChIKey is VOGQDFGPQBLICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F5NO3/c1-4-6-7-8-9-10-11-12-13-28-16(26)15(14(3)5-2)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 decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate 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 decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate is sourced from PubChem (CID 91736794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).