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

C17H28F5NO3 — CID 91735365

IUPACnonyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C17H28F5NO3/c1-4-5-6-7-8-9-10-11-26-14(24)13(12(2)3)23-15(25)16(18,19)17(20,21)22/h12-13H,4-11H2,1-3H3,(H,23,25)
InChIKeyOSOLVSYVJHKPIN-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.62
Rot. Bonds12

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

nonyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735365) has the molecular formula C17H28F5NO3 and a molecular weight of 389.41 g/mol. Its IUPAC name is nonyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Namenonyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735365
Molecular FormulaC17H28F5NO3
Molecular Weight389.41 g/mol
Exact Mass389.20
IUPAC Namenonyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C17H28F5NO3/c1-4-5-6-7-8-9-10-11-26-14(24)13(12(2)3)23-15(25)16(18,19)17(20,21)22/h12-13H,4-11H2,1-3H3,(H,23,25)
InChIKeyOSOLVSYVJHKPIN-UHFFFAOYSA-N
XLogP4.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.62
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 nonyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of nonyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735365) is nonyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for nonyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for nonyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of nonyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is OSOLVSYVJHKPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F5NO3/c1-4-5-6-7-8-9-10-11-26-14(24)13(12(2)3)23-15(25)16(18,19)17(20,21)22/h12-13H,4-11H2,1-3H3,(H,23,25).
What are the key properties of nonyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
nonyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 389.41 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).