[6-[4-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate

C59H91N3O17 — CID 89111873

IUPAC[6-[4-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate
SMILESCC(C)(CCn1cc(COC(COC(COCC2COC(C)(C)O2)COCC2COC(C)(C)O2)COC(COCC2COC(C)(C)O2)COCC2COC(C)(C)O2)nn1)CC(C)(C)COC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C59H91N3O17/c1-54(2,40-55(3,4)41-71-53(63)44-20-18-43(19-21-44)42-16-14-13-15-17-42)22-23-62-24-45(60-61-62)25-68-48(34-69-46(26-64-30-49-36-72-56(5,6)76-49)27-65-31-50-37-73-57(7,8)77-50)35-70-47(28-66-32-51-38-74-58(9,10)78-51)29-67-33-52-39-75-59(11,12)79-52/h13-21,24,46-52H,22-23,25-41H2,1-12H3
InChIKeyUHMGLZIRXQWQOP-UHFFFAOYSA-N
MW1114.38 g/mol
LogP7.96
Rot. Bonds34

About [6-[4-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate

[6-[4-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate (PubChem CID 89111873) has the molecular formula C59H91N3O17 and a molecular weight of 1114.38 g/mol. Its IUPAC name is [6-[4-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[6-[4-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate
PubChem CID89111873
Molecular FormulaC59H91N3O17
Molecular Weight1114.38 g/mol
Exact Mass1113.63
IUPAC Name[6-[4-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate
SMILESCC(C)(CCn1cc(COC(COC(COCC2COC(C)(C)O2)COCC2COC(C)(C)O2)COC(COCC2COC(C)(C)O2)COCC2COC(C)(C)O2)nn1)CC(C)(C)COC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C59H91N3O17/c1-54(2,40-55(3,4)41-71-53(63)44-20-18-43(19-21-44)42-16-14-13-15-17-42)22-23-62-24-45(60-61-62)25-68-48(34-69-46(26-64-30-49-36-72-56(5,6)76-49)27-65-31-50-37-73-57(7,8)77-50)35-70-47(28-66-32-51-38-74-58(9,10)78-51)29-67-33-52-39-75-59(11,12)79-52/h13-21,24,46-52H,22-23,25-41H2,1-12H3
InChIKeyUHMGLZIRXQWQOP-UHFFFAOYSA-N
XLogP7.96
TPSA195.46 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.38
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze [6-[4-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate?
The IUPAC name of [6-[4-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate (CID 89111873) is [6-[4-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate.
What is the SMILES notation for [6-[4-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate?
The canonical SMILES for [6-[4-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate is CC(C)(CCn1cc(COC(COC(COCC2COC(C)(C)O2)COCC2COC(C)(C)O2)COC(COCC2COC(C)(C)O2)COCC2COC(C)(C)O2)nn1)CC(C)(C)COC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [6-[4-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate?
The InChIKey is UHMGLZIRXQWQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H91N3O17/c1-54(2,40-55(3,4)41-71-53(63)44-20-18-43(19-21-44)42-16-14-13-15-17-42)22-23-62-24-45(60-61-62)25-68-48(34-69-46(26-64-30-49-36-72-56(5,6)76-49)27-65-31-50-37-73-57(7,8)77-50)35-70-47(28-66-32-51-38-74-58(9,10)78-51)29-67-33-52-39-75-59(11,12)79-52/h13-21,24,46-52H,22-23,25-41H2,1-12H3.
What are the key properties of [6-[4-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate?
[6-[4-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate has a molecular weight of 1114.38 g/mol, XLogP of 7.96, 34 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate is sourced from PubChem (CID 89111873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).