3-hexadecan-2-yl-1-(hydroxymethyl)pyrrolidine-2,5-dione

C21H39NO3 — CID 20542522

IUPAC3-hexadecan-2-yl-1-(hydroxymethyl)pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCC(C)C1CC(=O)N(CO)C1=O
InChIInChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)19-16-20(24)22(17-23)21(19)25/h18-19,23H,3-17H2,1-2H3
InChIKeyIULOLVAPNFKDBE-UHFFFAOYSA-N
MW353.55 g/mol
LogP5.04
Rot. Bonds15

About 3-hexadecan-2-yl-1-(hydroxymethyl)pyrrolidine-2,5-dione

3-hexadecan-2-yl-1-(hydroxymethyl)pyrrolidine-2,5-dione (PubChem CID 20542522) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is 3-hexadecan-2-yl-1-(hydroxymethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-hexadecan-2-yl-1-(hydroxymethyl)pyrrolidine-2,5-dione
PubChem CID20542522
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Name3-hexadecan-2-yl-1-(hydroxymethyl)pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCC(C)C1CC(=O)N(CO)C1=O
InChIInChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)19-16-20(24)22(17-23)21(19)25/h18-19,23H,3-17H2,1-2H3
InChIKeyIULOLVAPNFKDBE-UHFFFAOYSA-N
XLogP5.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.04
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-hexadecan-2-yl-1-(hydroxymethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-hexadecan-2-yl-1-(hydroxymethyl)pyrrolidine-2,5-dione (CID 20542522) is 3-hexadecan-2-yl-1-(hydroxymethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-hexadecan-2-yl-1-(hydroxymethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-hexadecan-2-yl-1-(hydroxymethyl)pyrrolidine-2,5-dione is CCCCCCCCCCCCCCC(C)C1CC(=O)N(CO)C1=O.
What is the InChIKey of 3-hexadecan-2-yl-1-(hydroxymethyl)pyrrolidine-2,5-dione?
The InChIKey is IULOLVAPNFKDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)19-16-20(24)22(17-23)21(19)25/h18-19,23H,3-17H2,1-2H3.
What are the key properties of 3-hexadecan-2-yl-1-(hydroxymethyl)pyrrolidine-2,5-dione?
3-hexadecan-2-yl-1-(hydroxymethyl)pyrrolidine-2,5-dione has a molecular weight of 353.55 g/mol, XLogP of 5.04, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecan-2-yl-1-(hydroxymethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 20542522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).