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

C27H38F15NO3 — CID 91745353

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

hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate (PubChem CID 91745353) has the molecular formula C27H38F15NO3 and a molecular weight of 709.57 g/mol. Its IUPAC name is hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate.

Molecular Properties

• Compound Name: hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
• PubChem CID: 91745353
• Molecular Formula: C27H38F15NO3
• Molecular Weight: 709.57 g/mol
• Exact Mass: 709.26
• IUPAC Name: hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
• SMILES: CCCCCCCCCCCCCCCCOC(=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
• InChI: InChI=1S/C27H38F15NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-46-19(44)18(2)43-20(45)21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)42/h18H,3-17H2,1-2H3,(H,43,45)
• InChIKey: OYDVNMLGABZJKI-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.57
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate?

The IUPAC name of hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate (CID 91745353) is hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate.

What is the SMILES notation for hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate?

The canonical SMILES for hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate is CCCCCCCCCCCCCCCCOC(=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 hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate?

The InChIKey is OYDVNMLGABZJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F15NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-46-19(44)18(2)43-20(45)21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)42/h18H,3-17H2,1-2H3,(H,43,45).

What are the key properties of hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate?

hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate has a molecular weight of 709.57 g/mol, XLogP of 9.89, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate is sourced from PubChem (CID 91745353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).