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

C24H42F5NO3 — CID 91735371

IUPAChexadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C24H42F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-21(31)20(19(2)3)30-22(32)23(25,26)24(27,28)29/h19-20H,4-18H2,1-3H3,(H,30,32)
InChIKeyRNAIREZAVGOKNI-UHFFFAOYSA-N
MW487.59 g/mol
LogP7.35
Rot. Bonds19

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

hexadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735371) has the molecular formula C24H42F5NO3 and a molecular weight of 487.59 g/mol. Its IUPAC name is hexadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Namehexadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735371
Molecular FormulaC24H42F5NO3
Molecular Weight487.59 g/mol
Exact Mass487.31
IUPAC Namehexadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C24H42F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-21(31)20(19(2)3)30-22(32)23(25,26)24(27,28)29/h19-20H,4-18H2,1-3H3,(H,30,32)
InChIKeyRNAIREZAVGOKNI-UHFFFAOYSA-N
XLogP7.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 57.35
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 hexadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of hexadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735371) is hexadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for hexadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for hexadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of hexadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is RNAIREZAVGOKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-21(31)20(19(2)3)30-22(32)23(25,26)24(27,28)29/h19-20H,4-18H2,1-3H3,(H,30,32).
What are the key properties of hexadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
hexadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 487.59 g/mol, XLogP of 7.35, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).