3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione

C36H61NO3 — CID 14148376

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCN1C(=O)CC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C36H61NO3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-32(38)27-29(34(37)40)28-25-30(35(2,3)4)33(39)31(26-28)36(5,6)7/h25-26,29,39H,8-24,27H2,1-7H3
InChIKeyLBFPYIHOHIKJGL-UHFFFAOYSA-N
MW555.89 g/mol
LogP10.09
Rot. Bonds18

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione

3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione (PubChem CID 14148376) has the molecular formula C36H61NO3 and a molecular weight of 555.89 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione
PubChem CID14148376
Molecular FormulaC36H61NO3
Molecular Weight555.89 g/mol
Exact Mass555.47
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCN1C(=O)CC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C36H61NO3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-32(38)27-29(34(37)40)28-25-30(35(2,3)4)33(39)31(26-28)36(5,6)7/h25-26,29,39H,8-24,27H2,1-7H3
InChIKeyLBFPYIHOHIKJGL-UHFFFAOYSA-N
XLogP10.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.89
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione (CID 14148376) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione is CCCCCCCCCCCCCCCCCCN1C(=O)CC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione?
The InChIKey is LBFPYIHOHIKJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61NO3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-32(38)27-29(34(37)40)28-25-30(35(2,3)4)33(39)31(26-28)36(5,6)7/h25-26,29,39H,8-24,27H2,1-7H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione has a molecular weight of 555.89 g/mol, XLogP of 10.09, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione is sourced from PubChem (CID 14148376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).