2-[2-[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid

C36H43F12NO9 — CID 91158599

About 2-[2-[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid

2-[2-[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid (PubChem CID 91158599) has the molecular formula C36H43F12NO9 and a molecular weight of 861.71 g/mol. Its IUPAC name is 2-[2-[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid.

Molecular Properties

• Compound Name: 2-[2-[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid
• PubChem CID: 91158599
• Molecular Formula: C36H43F12NO9
• Molecular Weight: 861.71 g/mol
• Exact Mass: 861.27
• IUPAC Name: 2-[2-[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid
• SMILES: CCc1cccc(CC)c1-n1c(O)c(C)c(C(C)(CC(CC(C)(CC)C(=O)OCCO)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1O
• InChI: InChI=1S/C36H43F12NO9/c1-7-19-11-10-12-20(8-2)23(19)49-24(51)18(4)22(25(49)52)31(6,16-21(26(53)54)15-30(5,9-3)28(55)57-14-13-50)29(56)58-17-32(39,40)34(43,44)36(47,48)35(45,46)33(41,42)27(37)38/h10-12,21,27,50-52H,7-9,13-17H2,1-6H3,(H,53,54)
• InChIKey: UKFFGDMWSKIYMQ-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 155.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.71
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid?

The IUPAC name of 2-[2-[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid (CID 91158599) is 2-[2-[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid.

What is the SMILES notation for 2-[2-[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid?

The canonical SMILES for 2-[2-[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid is CCc1cccc(CC)c1-n1c(O)c(C)c(C(C)(CC(CC(C)(CC)C(=O)OCCO)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1O.

What is the InChIKey of 2-[2-[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid?

The InChIKey is UKFFGDMWSKIYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F12NO9/c1-7-19-11-10-12-20(8-2)23(19)49-24(51)18(4)22(25(49)52)31(6,16-21(26(53)54)15-30(5,9-3)28(55)57-14-13-50)29(56)58-17-32(39,40)34(43,44)36(47,48)35(45,46)33(41,42)27(37)38/h10-12,21,27,50-52H,7-9,13-17H2,1-6H3,(H,53,54).

What are the key properties of 2-[2-[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid?

2-[2-[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid has a molecular weight of 861.71 g/mol, XLogP of 8.00, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid is sourced from PubChem (CID 91158599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).