1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate

C45H75NO14 — CID 59642258

IUPAC1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate
SMILESCCc1cccc(CC)c1N1C(=O)C(C)C(CC(CC(C)C(=O)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O)C(=O)OCCO)C1=O
InChIInChI=1S/C45H75NO14/c1-12-37-15-14-16-38(13-2)41(37)46-42(49)36(11)40(43(46)50)20-39(45(52)53-18-17-47)19-28(3)44(51)60-27-35(10)59-26-34(9)58-25-33(8)57-24-32(7)56-23-31(6)55-22-30(5)54-21-29(4)48/h14-16,28-36,39-40,47-48H,12-13,17-27H2,1-11H3
InChIKeyCUFLHLUWUIZFLD-UHFFFAOYSA-N
MW854.09 g/mol
LogP4.86
Rot. Bonds31

About 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate

1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate (PubChem CID 59642258) has the molecular formula C45H75NO14 and a molecular weight of 854.09 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate
PubChem CID59642258
Molecular FormulaC45H75NO14
Molecular Weight854.09 g/mol
Exact Mass853.52
IUPAC Name1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate
SMILESCCc1cccc(CC)c1N1C(=O)C(C)C(CC(CC(C)C(=O)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O)C(=O)OCCO)C1=O
InChIInChI=1S/C45H75NO14/c1-12-37-15-14-16-38(13-2)41(37)46-42(49)36(11)40(43(46)50)20-39(45(52)53-18-17-47)19-28(3)44(51)60-27-35(10)59-26-34(9)58-25-33(8)57-24-32(7)56-23-31(6)55-22-30(5)54-21-29(4)48/h14-16,28-36,39-40,47-48H,12-13,17-27H2,1-11H3
InChIKeyCUFLHLUWUIZFLD-UHFFFAOYSA-N
XLogP4.86
TPSA185.82 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.09
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate?
The IUPAC name of 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate (CID 59642258) is 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate is CCc1cccc(CC)c1N1C(=O)C(C)C(CC(CC(C)C(=O)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O)C(=O)OCCO)C1=O.
What is the InChIKey of 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate?
The InChIKey is CUFLHLUWUIZFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H75NO14/c1-12-37-15-14-16-38(13-2)41(37)46-42(49)36(11)40(43(46)50)20-39(45(52)53-18-17-47)19-28(3)44(51)60-27-35(10)59-26-34(9)58-25-33(8)57-24-32(7)56-23-31(6)55-22-30(5)54-21-29(4)48/h14-16,28-36,39-40,47-48H,12-13,17-27H2,1-11H3.
What are the key properties of 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate?
1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate has a molecular weight of 854.09 g/mol, XLogP of 4.86, 31 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate is sourced from PubChem (CID 59642258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).