[2-[[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxymethyl]-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate;methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

C114H114Br2F34O21 — CID 160962020

About [2-[[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxymethyl]-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate;methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

[2-[[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxymethyl]-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate;methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (PubChem CID 160962020) has the molecular formula C114H114Br2F34O21 and a molecular weight of 2625.88 g/mol. Its IUPAC name is [2-[[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxymethyl]-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate;methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxymethyl]-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate;methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
• PubChem CID: 160962020
• Molecular Formula: C114H114Br2F34O21
• Molecular Weight: 2625.88 g/mol
• Exact Mass: 2622.57
• IUPAC Name: [2-[[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxymethyl]-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate;methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
• SMILES: CC(CO)(COC(=O)CCC(CC(CC(CC(CC(CC(CC(Br)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.COC(=O)C(C)(COC(C)=O)COC(=O)OCC(C)(COC(=O)C(C)(C)CC(Br)c1ccccc1)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.COC(=O)C1(C)COC(=O)OC1
• InChI: InChI=1S/C72H68BrF17O5.C35H36BrF17O11.C7H10O5/c1-64(45-91,63(93)95-47-65(74,75)66(76,77)67(78,79)68(80,81)69(82,83)70(84,85)71(86,87)72(88,89)90)46-94-62(92)38-37-55(48-23-9-2-10-24-48)39-56(49-25-11-3-12-26-49)40-57(50-27-13-4-14-28-50)41-58(51-29-15-5-16-30-51)42-59(52-31-17-6-18-32-52)43-60(53-33-19-7-20-34-53)44-61(73)54-35-21-8-22-36-54;1-18(54)60-13-26(4,22(56)59-6)15-63-24(58)64-16-27(5,14-61-21(55)25(2,3)12-20(36)19-10-8-7-9-11-19)23(57)62-17-28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)35(51,52)53;1-7(5(8)10-2)3-11-6(9)12-4-7/h2-36,55-61,91H,37-47H2,1H3;7-11,20H,12-17H2,1-6H3;3-4H2,1-2H3
• InChIKey: SXCYAJPPZPKRLH-UHFFFAOYSA-N
• XLogP: 30.91
• TPSA: 275.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 57
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2625.88
LogP ≤ 5	30.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxymethyl]-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate;methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?

The IUPAC name of [2-[[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxymethyl]-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate;methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (CID 160962020) is [2-[[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxymethyl]-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate;methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.

What is the SMILES notation for [2-[[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxymethyl]-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate;methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?

The canonical SMILES for [2-[[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxymethyl]-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate;methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is CC(CO)(COC(=O)CCC(CC(CC(CC(CC(CC(CC(Br)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.COC(=O)C(C)(COC(C)=O)COC(=O)OCC(C)(COC(=O)C(C)(C)CC(Br)c1ccccc1)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.COC(=O)C1(C)COC(=O)OC1.

What is the InChIKey of [2-[[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxymethyl]-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate;methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?

The InChIKey is SXCYAJPPZPKRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H68BrF17O5.C35H36BrF17O11.C7H10O5/c1-64(45-91,63(93)95-47-65(74,75)66(76,77)67(78,79)68(80,81)69(82,83)70(84,85)71(86,87)72(88,89)90)46-94-62(92)38-37-55(48-23-9-2-10-24-48)39-56(49-25-11-3-12-26-49)40-57(50-27-13-4-14-28-50)41-58(51-29-15-5-16-30-51)42-59(52-31-17-6-18-32-52)43-60(53-33-19-7-20-34-53)44-61(73)54-35-21-8-22-36-54;1-18(54)60-13-26(4,22(56)59-6)15-63-24(58)64-16-27(5,14-61-21(55)25(2,3)12-20(36)19-10-8-7-9-11-19)23(57)62-17-28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)35(51,52)53;1-7(5(8)10-2)3-11-6(9)12-4-7/h2-36,55-61,91H,37-47H2,1H3;7-11,20H,12-17H2,1-6H3;3-4H2,1-2H3.

What are the key properties of [2-[[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxymethyl]-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate;methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?

[2-[[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxymethyl]-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate;methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate has a molecular weight of 2625.88 g/mol, XLogP of 30.91, 57 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxymethyl]-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate;methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 160962020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).