[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C24H23F11O8 — CID 87154505

About [5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 87154505) has the molecular formula C24H23F11O8 and a molecular weight of 648.42 g/mol. Its IUPAC name is [5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

• Compound Name: [5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate
• PubChem CID: 87154505
• Molecular Formula: C24H23F11O8
• Molecular Weight: 648.42 g/mol
• Exact Mass: 648.12
• IUPAC Name: [5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate
• SMILES: C=C(C)C(=O)OCC(=O)OC12CC3CC(C1)C(OC(=O)C(F)(F)C(C)(F)F)(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C3)C2
• InChI: InChI=1S/C24H23F11O8/c1-10(2)15(37)40-9-14(36)41-19-6-11-4-12(7-19)20(13(5-11)8-19,42-16(38)21(27,28)18(3,25)26)43-17(39)22(29,30)23(31,32)24(33,34)35/h11-13H,1,4-9H2,2-3H3
• InChIKey: IUOCACWGTFFXHB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.42
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate?

The IUPAC name of [5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 87154505) is [5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

What is the SMILES notation for [5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate?

The canonical SMILES for [5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate is C=C(C)C(=O)OCC(=O)OC12CC3CC(C1)C(OC(=O)C(F)(F)C(C)(F)F)(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C3)C2.

What is the InChIKey of [5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate?

The InChIKey is IUOCACWGTFFXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F11O8/c1-10(2)15(37)40-9-14(36)41-19-6-11-4-12(7-19)20(13(5-11)8-19,42-16(38)21(27,28)18(3,25)26)43-17(39)22(29,30)23(31,32)24(33,34)35/h11-13H,1,4-9H2,2-3H3.

What are the key properties of [5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate?

[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 648.42 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 87154505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).