2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 6-(dimethylamino)-2-methylhex-2-enoate

C17H18F15NO2 — CID 175427919

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 6-(dimethylamino)-2-methylhex-2-enoate

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 6-(dimethylamino)-2-methylhex-2-enoate (PubChem CID 175427919) has the molecular formula C17H18F15NO2 and a molecular weight of 553.31 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 6-(dimethylamino)-2-methylhex-2-enoate.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 6-(dimethylamino)-2-methylhex-2-enoate
• PubChem CID: 175427919
• Molecular Formula: C17H18F15NO2
• Molecular Weight: 553.31 g/mol
• Exact Mass: 553.11
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 6-(dimethylamino)-2-methylhex-2-enoate
• SMILES: CC(=CCCCN(C)C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C17H18F15NO2/c1-9(6-4-5-7-33(2)3)10(34)35-8-11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h6H,4-5,7-8H2,1-3H3
• InChIKey: UVYPABOMQDLJDJ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.31
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 6-(dimethylamino)-2-methylhex-2-enoate?

The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 6-(dimethylamino)-2-methylhex-2-enoate (CID 175427919) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 6-(dimethylamino)-2-methylhex-2-enoate.

What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 6-(dimethylamino)-2-methylhex-2-enoate?

The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 6-(dimethylamino)-2-methylhex-2-enoate is CC(=CCCCN(C)C)C(=O)OCC(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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 6-(dimethylamino)-2-methylhex-2-enoate?

The InChIKey is UVYPABOMQDLJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F15NO2/c1-9(6-4-5-7-33(2)3)10(34)35-8-11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h6H,4-5,7-8H2,1-3H3.

What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 6-(dimethylamino)-2-methylhex-2-enoate?

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 6-(dimethylamino)-2-methylhex-2-enoate has a molecular weight of 553.31 g/mol, XLogP of 6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 6-(dimethylamino)-2-methylhex-2-enoate is sourced from PubChem (CID 175427919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).