hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate

C17H18F15NO3 — CID 91745348

IUPAChexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
SMILESCCCCCCOC(=O)C(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H18F15NO3/c1-3-4-5-6-7-36-9(34)8(2)33-10(35)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h8H,3-7H2,1-2H3,(H,33,35)
InChIKeyQPNBAGOYARLEOT-UHFFFAOYSA-N
MW569.31 g/mol
LogP5.99
Rot. Bonds13

About hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate

hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate (PubChem CID 91745348) has the molecular formula C17H18F15NO3 and a molecular weight of 569.31 g/mol. Its IUPAC name is hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate.

Molecular Properties

Compound Namehexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
PubChem CID91745348
Molecular FormulaC17H18F15NO3
Molecular Weight569.31 g/mol
Exact Mass569.10
IUPAC Namehexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
SMILESCCCCCCOC(=O)C(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H18F15NO3/c1-3-4-5-6-7-36-9(34)8(2)33-10(35)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h8H,3-7H2,1-2H3,(H,33,35)
InChIKeyQPNBAGOYARLEOT-UHFFFAOYSA-N
XLogP5.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.31
LogP ≤ 55.99
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 hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate?
The IUPAC name of hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate (CID 91745348) is hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate.
What is the SMILES notation for hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate?
The canonical SMILES for hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate is CCCCCCOC(=O)C(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate?
The InChIKey is QPNBAGOYARLEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F15NO3/c1-3-4-5-6-7-36-9(34)8(2)33-10(35)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h8H,3-7H2,1-2H3,(H,33,35).
What are the key properties of hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate?
hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate has a molecular weight of 569.31 g/mol, XLogP of 5.99, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate is sourced from PubChem (CID 91745348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).