5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate

C87H88F12O28 — CID 158871166

About 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate

5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate (PubChem CID 158871166) has the molecular formula C87H88F12O28 and a molecular weight of 1809.61 g/mol. Its IUPAC name is 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate.

Molecular Properties

• Compound Name: 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
• PubChem CID: 158871166
• Molecular Formula: C87H88F12O28
• Molecular Weight: 1809.61 g/mol
• Exact Mass: 1808.53
• IUPAC Name: 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
• SMILES: C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)c(C)c2)cc1.CCC(CC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O
• InChI: InChI=1S/C37H36O14.C35H36O10.C15H16F12O4/c1-4-32(38)44-20-6-8-22-46-36(42)49-28-14-10-26(11-15-28)34(40)48-30-18-19-31(25(3)24-30)51-35(41)27-12-16-29(17-13-27)50-37(43)47-23-9-7-21-45-33(39)5-2;1-4-32(36)42-22-8-6-20-40-28-14-10-26(11-15-28)34(38)44-30-18-19-31(25(3)24-30)45-35(39)27-12-16-29(17-13-27)41-21-7-9-23-43-33(37)5-2;1-3-7(8(28)29)4-6(2)9(30)31-5-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17/h4-5,10-19,24H,1-2,6-9,20-23H2,3H3;4-5,10-19,24H,1-2,6-9,20-23H2,3H3;6-7,10H,3-5H2,1-2H3,(H,28,29)
• InChIKey: JBWAHKXWBUFPOK-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 363.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 48
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1809.61
LogP ≤ 5	17.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate?

The IUPAC name of 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate (CID 158871166) is 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate.

What is the SMILES notation for 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate?

The canonical SMILES for 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate is C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)c(C)c2)cc1.CCC(CC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O.

What is the InChIKey of 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate?

The InChIKey is JBWAHKXWBUFPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36O14.C35H36O10.C15H16F12O4/c1-4-32(38)44-20-6-8-22-46-36(42)49-28-14-10-26(11-15-28)34(40)48-30-18-19-31(25(3)24-30)51-35(41)27-12-16-29(17-13-27)50-37(43)47-23-9-7-21-45-33(39)5-2;1-4-32(36)42-22-8-6-20-40-28-14-10-26(11-15-28)34(38)44-30-18-19-31(25(3)24-30)45-35(39)27-12-16-29(17-13-27)41-21-7-9-23-43-33(37)5-2;1-3-7(8(28)29)4-6(2)9(30)31-5-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17/h4-5,10-19,24H,1-2,6-9,20-23H2,3H3;4-5,10-19,24H,1-2,6-9,20-23H2,3H3;6-7,10H,3-5H2,1-2H3,(H,28,29).

What are the key properties of 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate?

5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate has a molecular weight of 1809.61 g/mol, XLogP of 17.80, 48 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate is sourced from PubChem (CID 158871166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).