[5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)heptadec-16-enyl] 2-(hydroxymethyl)prop-2-enoate

C26H32F12O5 — CID 147472297

About [5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)heptadec-16-enyl] 2-(hydroxymethyl)prop-2-enoate

[5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)heptadec-16-enyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 147472297) has the molecular formula C26H32F12O5 and a molecular weight of 652.51 g/mol. Its IUPAC name is [5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)heptadec-16-enyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)heptadec-16-enyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 147472297
• Molecular Formula: C26H32F12O5
• Molecular Weight: 652.51 g/mol
• Exact Mass: 652.21
• IUPAC Name: [5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)heptadec-16-enyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(COC(=O)C(=C)C)COC(=O)C(=C)CO
• InChI: InChI=1S/C26H32F12O5/c1-5-6-7-8-9-11-21(27,28)23(31,32)25(35,36)26(37,38)24(33,34)22(29,30)12-10-18(14-42-19(40)16(2)3)15-43-20(41)17(4)13-39/h5,18,39H,1-2,4,6-15H2,3H3
• InChIKey: FCABQQCMDTUMAW-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.51
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)heptadec-16-enyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)heptadec-16-enyl] 2-(hydroxymethyl)prop-2-enoate (CID 147472297) is [5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)heptadec-16-enyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)heptadec-16-enyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)heptadec-16-enyl] 2-(hydroxymethyl)prop-2-enoate is C=CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(COC(=O)C(=C)C)COC(=O)C(=C)CO.

What is the InChIKey of [5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)heptadec-16-enyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is FCABQQCMDTUMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F12O5/c1-5-6-7-8-9-11-21(27,28)23(31,32)25(35,36)26(37,38)24(33,34)22(29,30)12-10-18(14-42-19(40)16(2)3)15-43-20(41)17(4)13-39/h5,18,39H,1-2,4,6-15H2,3H3.

What are the key properties of [5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)heptadec-16-enyl] 2-(hydroxymethyl)prop-2-enoate?

[5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)heptadec-16-enyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 652.51 g/mol, XLogP of 7.54, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)heptadec-16-enyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 147472297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).