[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-11-(propa-1,2-dienylperoxymethyl)-12-prop-2-enoyloxy-2,2,11-tris(prop-2-enoyloxymethyl)dodecyl] prop-2-enoate

C34H30F16O12 — CID 118919137

About [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-11-(propa-1,2-dienylperoxymethyl)-12-prop-2-enoyloxy-2,2,11-tris(prop-2-enoyloxymethyl)dodecyl] prop-2-enoate

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-11-(propa-1,2-dienylperoxymethyl)-12-prop-2-enoyloxy-2,2,11-tris(prop-2-enoyloxymethyl)dodecyl] prop-2-enoate (PubChem CID 118919137) has the molecular formula C34H30F16O12 and a molecular weight of 934.57 g/mol. Its IUPAC name is [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-11-(propa-1,2-dienylperoxymethyl)-12-prop-2-enoyloxy-2,2,11-tris(prop-2-enoyloxymethyl)dodecyl] prop-2-enoate.

Molecular Properties

• Compound Name: [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-11-(propa-1,2-dienylperoxymethyl)-12-prop-2-enoyloxy-2,2,11-tris(prop-2-enoyloxymethyl)dodecyl] prop-2-enoate
• PubChem CID: 118919137
• Molecular Formula: C34H30F16O12
• Molecular Weight: 934.57 g/mol
• Exact Mass: 934.15
• IUPAC Name: [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-11-(propa-1,2-dienylperoxymethyl)-12-prop-2-enoyloxy-2,2,11-tris(prop-2-enoyloxymethyl)dodecyl] prop-2-enoate
• SMILES: C=C=COOCC(COC(=O)C=C)(COC(=O)C=C)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(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
• InChI: InChI=1S/C34H30F16O12/c1-7-13-61-62-19-26(17-59-23(54)11-5,18-60-24(55)12-6)28(37,38)30(41,42)32(45,46)34(49,50)33(47,48)31(43,44)29(39,40)27(35,36)25(14-56-20(51)8-2,15-57-21(52)9-3)16-58-22(53)10-4/h8-13H,1-6,14-19H2
• InChIKey: YOWVTUFGTUPEOD-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.57
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-11-(propa-1,2-dienylperoxymethyl)-12-prop-2-enoyloxy-2,2,11-tris(prop-2-enoyloxymethyl)dodecyl] prop-2-enoate?

The IUPAC name of [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-11-(propa-1,2-dienylperoxymethyl)-12-prop-2-enoyloxy-2,2,11-tris(prop-2-enoyloxymethyl)dodecyl] prop-2-enoate (CID 118919137) is [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-11-(propa-1,2-dienylperoxymethyl)-12-prop-2-enoyloxy-2,2,11-tris(prop-2-enoyloxymethyl)dodecyl] prop-2-enoate.

What is the SMILES notation for [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-11-(propa-1,2-dienylperoxymethyl)-12-prop-2-enoyloxy-2,2,11-tris(prop-2-enoyloxymethyl)dodecyl] prop-2-enoate?

The canonical SMILES for [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-11-(propa-1,2-dienylperoxymethyl)-12-prop-2-enoyloxy-2,2,11-tris(prop-2-enoyloxymethyl)dodecyl] prop-2-enoate is C=C=COOCC(COC(=O)C=C)(COC(=O)C=C)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(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.

What is the InChIKey of [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-11-(propa-1,2-dienylperoxymethyl)-12-prop-2-enoyloxy-2,2,11-tris(prop-2-enoyloxymethyl)dodecyl] prop-2-enoate?

The InChIKey is YOWVTUFGTUPEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F16O12/c1-7-13-61-62-19-26(17-59-23(54)11-5,18-60-24(55)12-6)28(37,38)30(41,42)32(45,46)34(49,50)33(47,48)31(43,44)29(39,40)27(35,36)25(14-56-20(51)8-2,15-57-21(52)9-3)16-58-22(53)10-4/h8-13H,1-6,14-19H2.

What are the key properties of [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-11-(propa-1,2-dienylperoxymethyl)-12-prop-2-enoyloxy-2,2,11-tris(prop-2-enoyloxymethyl)dodecyl] prop-2-enoate?

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-11-(propa-1,2-dienylperoxymethyl)-12-prop-2-enoyloxy-2,2,11-tris(prop-2-enoyloxymethyl)dodecyl] prop-2-enoate has a molecular weight of 934.57 g/mol, XLogP of 6.93, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-11-(propa-1,2-dienylperoxymethyl)-12-prop-2-enoyloxy-2,2,11-tris(prop-2-enoyloxymethyl)dodecyl] prop-2-enoate is sourced from PubChem (CID 118919137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).