2-[2-[2-[4-[25,34-didodecyl-11-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]phenoxy]ethoxy]ethoxy]ethanol

C90H98O8 — CID 101463128

About 2-[2-[2-[4-[25,34-didodecyl-11-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]phenoxy]ethoxy]ethoxy]ethanol

2-[2-[2-[4-[25,34-didodecyl-11-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]phenoxy]ethoxy]ethoxy]ethanol (PubChem CID 101463128) has the molecular formula C90H98O8 and a molecular weight of 1307.77 g/mol. Its IUPAC name is 2-[2-[2-[4-[25,34-didodecyl-11-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]phenoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[25,34-didodecyl-11-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]phenoxy]ethoxy]ethoxy]ethanol
• PubChem CID: 101463128
• Molecular Formula: C90H98O8
• Molecular Weight: 1307.77 g/mol
• Exact Mass: 1306.73
• IUPAC Name: 2-[2-[2-[4-[25,34-didodecyl-11-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]phenoxy]ethoxy]ethoxy]ethanol
• SMILES: CCCCCCCCCCCCc1cc2c3cccc4c5cc(-c6ccc(OCCOCCOCCO)cc6)cc6c7cc(-c8ccc(OCCOCCOCCO)cc8)cc8c9cccc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c87)c(c%109)c1c%11%12
• InChI: InChI=1S/C90H98O8/c1-3-5-7-9-11-13-15-17-19-21-25-59-51-71-67-27-23-29-69-75-55-63(61-31-35-65(36-32-61)97-49-47-95-45-43-93-41-39-91)57-77-78-58-64(62-33-37-66(38-34-62)98-50-48-96-46-44-94-42-40-92)56-76-70-30-24-28-68-72-52-60(26-22-20-18-16-14-12-10-8-6-4-2)54-74-73(53-59)81(71)87-85(79(67)69)89(83(75)77)90(84(76)78)86(80(68)70)88(87)82(72)74/h23-24,27-38,51-58,91-92H,3-22,25-26,39-50H2,1-2H3
• InChIKey: BGYAOIAIORYAMZ-UHFFFAOYSA-N
• XLogP: 23.22
• TPSA: 95.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1307.77
LogP ≤ 5	23.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[25,34-didodecyl-11-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]phenoxy]ethoxy]ethoxy]ethanol?

The IUPAC name of 2-[2-[2-[4-[25,34-didodecyl-11-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]phenoxy]ethoxy]ethoxy]ethanol (CID 101463128) is 2-[2-[2-[4-[25,34-didodecyl-11-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]phenoxy]ethoxy]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[2-[4-[25,34-didodecyl-11-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]phenoxy]ethoxy]ethoxy]ethanol?

The canonical SMILES for 2-[2-[2-[4-[25,34-didodecyl-11-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]phenoxy]ethoxy]ethoxy]ethanol is CCCCCCCCCCCCc1cc2c3cccc4c5cc(-c6ccc(OCCOCCOCCO)cc6)cc6c7cc(-c8ccc(OCCOCCOCCO)cc8)cc8c9cccc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c87)c(c%109)c1c%11%12.

What is the InChIKey of 2-[2-[2-[4-[25,34-didodecyl-11-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]phenoxy]ethoxy]ethoxy]ethanol?

The InChIKey is BGYAOIAIORYAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H98O8/c1-3-5-7-9-11-13-15-17-19-21-25-59-51-71-67-27-23-29-69-75-55-63(61-31-35-65(36-32-61)97-49-47-95-45-43-93-41-39-91)57-77-78-58-64(62-33-37-66(38-34-62)98-50-48-96-46-44-94-42-40-92)56-76-70-30-24-28-68-72-52-60(26-22-20-18-16-14-12-10-8-6-4-2)54-74-73(53-59)81(71)87-85(79(67)69)89(83(75)77)90(84(76)78)86(80(68)70)88(87)82(72)74/h23-24,27-38,51-58,91-92H,3-22,25-26,39-50H2,1-2H3.

What are the key properties of 2-[2-[2-[4-[25,34-didodecyl-11-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]phenoxy]ethoxy]ethoxy]ethanol?

2-[2-[2-[4-[25,34-didodecyl-11-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]phenoxy]ethoxy]ethoxy]ethanol has a molecular weight of 1307.77 g/mol, XLogP of 23.22, 42 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[25,34-didodecyl-11-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]phenoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 101463128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).