[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoro-13-(propa-1,2-dienylperoxymethyl)-14-prop-2-enoyloxy-2,2,13-tris(prop-2-enoyloxymethyl)tetradecyl] prop-2-enoate

C36H30F20O12 — CID 118919139

About [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoro-13-(propa-1,2-dienylperoxymethyl)-14-prop-2-enoyloxy-2,2,13-tris(prop-2-enoyloxymethyl)tetradecyl] prop-2-enoate

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoro-13-(propa-1,2-dienylperoxymethyl)-14-prop-2-enoyloxy-2,2,13-tris(prop-2-enoyloxymethyl)tetradecyl] prop-2-enoate (PubChem CID 118919139) has the molecular formula C36H30F20O12 and a molecular weight of 1034.58 g/mol. Its IUPAC name is [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoro-13-(propa-1,2-dienylperoxymethyl)-14-prop-2-enoyloxy-2,2,13-tris(prop-2-enoyloxymethyl)tetradecyl] prop-2-enoate.

Molecular Properties

• Compound Name: [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoro-13-(propa-1,2-dienylperoxymethyl)-14-prop-2-enoyloxy-2,2,13-tris(prop-2-enoyloxymethyl)tetradecyl] prop-2-enoate
• PubChem CID: 118919139
• Molecular Formula: C36H30F20O12
• Molecular Weight: 1034.58 g/mol
• Exact Mass: 1034.14
• IUPAC Name: [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoro-13-(propa-1,2-dienylperoxymethyl)-14-prop-2-enoyloxy-2,2,13-tris(prop-2-enoyloxymethyl)tetradecyl] 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(F)(F)C(F)(F)C(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
• InChI: InChI=1S/C36H30F20O12/c1-7-13-67-68-19-26(17-65-23(60)11-5,18-66-24(61)12-6)28(39,40)30(43,44)32(47,48)34(51,52)36(55,56)35(53,54)33(49,50)31(45,46)29(41,42)27(37,38)25(14-62-20(57)8-2,15-63-21(58)9-3)16-64-22(59)10-4/h8-13H,1-6,14-19H2
• InChIKey: PYLXYMRGJKEJDH-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.58
LogP ≤ 5	8.20
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 [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoro-13-(propa-1,2-dienylperoxymethyl)-14-prop-2-enoyloxy-2,2,13-tris(prop-2-enoyloxymethyl)tetradecyl] prop-2-enoate?

The IUPAC name of [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoro-13-(propa-1,2-dienylperoxymethyl)-14-prop-2-enoyloxy-2,2,13-tris(prop-2-enoyloxymethyl)tetradecyl] prop-2-enoate (CID 118919139) is [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoro-13-(propa-1,2-dienylperoxymethyl)-14-prop-2-enoyloxy-2,2,13-tris(prop-2-enoyloxymethyl)tetradecyl] prop-2-enoate.

What is the SMILES notation for [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoro-13-(propa-1,2-dienylperoxymethyl)-14-prop-2-enoyloxy-2,2,13-tris(prop-2-enoyloxymethyl)tetradecyl] prop-2-enoate?

The canonical SMILES for [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoro-13-(propa-1,2-dienylperoxymethyl)-14-prop-2-enoyloxy-2,2,13-tris(prop-2-enoyloxymethyl)tetradecyl] 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(F)(F)C(F)(F)C(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.

What is the InChIKey of [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoro-13-(propa-1,2-dienylperoxymethyl)-14-prop-2-enoyloxy-2,2,13-tris(prop-2-enoyloxymethyl)tetradecyl] prop-2-enoate?

The InChIKey is PYLXYMRGJKEJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F20O12/c1-7-13-67-68-19-26(17-65-23(60)11-5,18-66-24(61)12-6)28(39,40)30(43,44)32(47,48)34(51,52)36(55,56)35(53,54)33(49,50)31(45,46)29(41,42)27(37,38)25(14-62-20(57)8-2,15-63-21(58)9-3)16-64-22(59)10-4/h8-13H,1-6,14-19H2.

What are the key properties of [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoro-13-(propa-1,2-dienylperoxymethyl)-14-prop-2-enoyloxy-2,2,13-tris(prop-2-enoyloxymethyl)tetradecyl] prop-2-enoate?

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoro-13-(propa-1,2-dienylperoxymethyl)-14-prop-2-enoyloxy-2,2,13-tris(prop-2-enoyloxymethyl)tetradecyl] prop-2-enoate has a molecular weight of 1034.58 g/mol, XLogP of 8.20, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoro-13-(propa-1,2-dienylperoxymethyl)-14-prop-2-enoyloxy-2,2,13-tris(prop-2-enoyloxymethyl)tetradecyl] prop-2-enoate is sourced from PubChem (CID 118919139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).