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

C23H40F5NO3 — CID 91735370

IUPACpentadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C23H40F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-20(30)19(18(2)3)29-21(31)22(24,25)23(26,27)28/h18-19H,4-17H2,1-3H3,(H,29,31)
InChIKeyHTYUIPVJJQHEQW-UHFFFAOYSA-N
MW473.57 g/mol
LogP6.96
Rot. Bonds18

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

pentadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735370) has the molecular formula C23H40F5NO3 and a molecular weight of 473.57 g/mol. Its IUPAC name is pentadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Namepentadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735370
Molecular FormulaC23H40F5NO3
Molecular Weight473.57 g/mol
Exact Mass473.29
IUPAC Namepentadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C23H40F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-20(30)19(18(2)3)29-21(31)22(24,25)23(26,27)28/h18-19H,4-17H2,1-3H3,(H,29,31)
InChIKeyHTYUIPVJJQHEQW-UHFFFAOYSA-N
XLogP6.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 56.96
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 pentadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of pentadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735370) is pentadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for pentadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for pentadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of pentadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is HTYUIPVJJQHEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-20(30)19(18(2)3)29-21(31)22(24,25)23(26,27)28/h18-19H,4-17H2,1-3H3,(H,29,31).
What are the key properties of pentadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
pentadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 473.57 g/mol, XLogP of 6.96, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).