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

C29H40F15NO3 — CID 91745611

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

hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate (PubChem CID 91745611) has the molecular formula C29H40F15NO3 and a molecular weight of 735.61 g/mol. Its IUPAC name is hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate.

Molecular Properties

• Compound Name: hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
• PubChem CID: 91745611
• Molecular Formula: C29H40F15NO3
• Molecular Weight: 735.61 g/mol
• Exact Mass: 735.28
• IUPAC Name: hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
• SMILES: C=CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C29H40F15NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-48-21(46)20(18-4-2)45-22(47)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44/h4,20H,2-3,5-19H2,1H3,(H,45,47)
• InChIKey: PEFUQGROMRRUKL-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 25
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.61
LogP ≤ 5	10.45
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': 'isolated_alkene', '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)pent-4-enoate?

The IUPAC name of hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate (CID 91745611) is hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate.

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

The canonical SMILES for hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate is C=CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCCCCCCCCCCCCCC.

What is the InChIKey of hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?

The InChIKey is PEFUQGROMRRUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F15NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-48-21(46)20(18-4-2)45-22(47)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44/h4,20H,2-3,5-19H2,1H3,(H,45,47).

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

hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate has a molecular weight of 735.61 g/mol, XLogP of 10.45, 25 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)pent-4-enoate is sourced from PubChem (CID 91745611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).