(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate

C20H14F24O3 — CID 139981052

About (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate

(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate (PubChem CID 139981052) has the molecular formula C20H14F24O3 and a molecular weight of 758.28 g/mol. Its IUPAC name is (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate
• PubChem CID: 139981052
• Molecular Formula: C20H14F24O3
• Molecular Weight: 758.28 g/mol
• Exact Mass: 758.06
• IUPAC Name: (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
• InChI: InChI=1S/C20H14F24O3/c1-6(2)8(46)47-5-7(45)3-4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(43,44)19(41,42)17(37,38)15(33,34)13(29,30)11(25,26)9(21)22/h7,9,45H,1,3-5H2,2H3
• InChIKey: LAZQDXDBEYQTKN-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.28
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate?

The IUPAC name of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate (CID 139981052) is (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate.

What is the SMILES notation for (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate?

The canonical SMILES for (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.

What is the InChIKey of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate?

The InChIKey is LAZQDXDBEYQTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F24O3/c1-6(2)8(46)47-5-7(45)3-4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(43,44)19(41,42)17(37,38)15(33,34)13(29,30)11(25,26)9(21)22/h7,9,45H,1,3-5H2,2H3.

What are the key properties of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate?

(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate has a molecular weight of 758.28 g/mol, XLogP of 8.50, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate is sourced from PubChem (CID 139981052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).