1-(6-hydroxyhexyl)-3-octadecylpyrrolidine-2,5-dione

C28H53NO3 — CID 68773496

IUPAC1-(6-hydroxyhexyl)-3-octadecylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCC1CC(=O)N(CCCCCCO)C1=O
InChIInChI=1S/C28H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-25-27(31)29(28(26)32)23-20-17-18-21-24-30/h26,30H,2-25H2,1H3
InChIKeyRNRQTYNJLPTTJU-UHFFFAOYSA-N
MW451.74 g/mol
LogP7.57
Rot. Bonds23

About 1-(6-hydroxyhexyl)-3-octadecylpyrrolidine-2,5-dione

1-(6-hydroxyhexyl)-3-octadecylpyrrolidine-2,5-dione (PubChem CID 68773496) has the molecular formula C28H53NO3 and a molecular weight of 451.74 g/mol. Its IUPAC name is 1-(6-hydroxyhexyl)-3-octadecylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(6-hydroxyhexyl)-3-octadecylpyrrolidine-2,5-dione
PubChem CID68773496
Molecular FormulaC28H53NO3
Molecular Weight451.74 g/mol
Exact Mass451.40
IUPAC Name1-(6-hydroxyhexyl)-3-octadecylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCC1CC(=O)N(CCCCCCO)C1=O
InChIInChI=1S/C28H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-25-27(31)29(28(26)32)23-20-17-18-21-24-30/h26,30H,2-25H2,1H3
InChIKeyRNRQTYNJLPTTJU-UHFFFAOYSA-N
XLogP7.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.74
LogP ≤ 57.57
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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Related Compounds

1-(3-Hydroxy-2-methyldecanoyl)pyrrolidin-2-one
CID 10683430
N-butyldecylsuccinimide
CID 129811071
6-(3-Dodecyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid
CID 14670200
n-octyl-N-(2-hydroxyethyl)-succinimide
CID 15801162
6-(3-Dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 19602341
3-Hexadecan-3-yl-1-(hydroxymethyl)pyrrolidine-2,5-dione
CID 20542520
3-Hexadecan-2-yl-1-(hydroxymethyl)pyrrolidine-2,5-dione
CID 20542522
1,1-Dibutyl-3-dodecylpyrrolidin-1-ium-2,5-dione
CID 22728700
(4S)-4-(4-hydroxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one
CID 59109334
1-(2-Hydroxyethyl)-3-methyl-4-(2-methylpentyl)pyrrolidine-2,5-dione
CID 66598692
3-Hexyl-1-(2-hydroxyethyl)pyrrolidine-2,5-dione
CID 68013289
1-(2-Hydroxyethyl)-3-tetradecylpyrrolidine-2,5-dione
CID 68117151

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxyhexyl)-3-octadecylpyrrolidine-2,5-dione?
The IUPAC name of 1-(6-hydroxyhexyl)-3-octadecylpyrrolidine-2,5-dione (CID 68773496) is 1-(6-hydroxyhexyl)-3-octadecylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(6-hydroxyhexyl)-3-octadecylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(6-hydroxyhexyl)-3-octadecylpyrrolidine-2,5-dione is CCCCCCCCCCCCCCCCCCC1CC(=O)N(CCCCCCO)C1=O.
What is the InChIKey of 1-(6-hydroxyhexyl)-3-octadecylpyrrolidine-2,5-dione?
The InChIKey is RNRQTYNJLPTTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-25-27(31)29(28(26)32)23-20-17-18-21-24-30/h26,30H,2-25H2,1H3.
What are the key properties of 1-(6-hydroxyhexyl)-3-octadecylpyrrolidine-2,5-dione?
1-(6-hydroxyhexyl)-3-octadecylpyrrolidine-2,5-dione has a molecular weight of 451.74 g/mol, XLogP of 7.57, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxyhexyl)-3-octadecylpyrrolidine-2,5-dione is sourced from PubChem (CID 68773496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).