5-(hydroxymethyl)-5-octylpyrrolidin-2-one

C13H25NO2 — CID 146628489

IUPAC5-(hydroxymethyl)-5-octylpyrrolidin-2-one
SMILESCCCCCCCCC1(CO)CCC(=O)N1
InChIInChI=1S/C13H25NO2/c1-2-3-4-5-6-7-9-13(11-15)10-8-12(16)14-13/h15H,2-11H2,1H3,(H,14,16)
InChIKeyXUKNZFROOLKIIZ-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.38
Rot. Bonds8

About 5-(hydroxymethyl)-5-octylpyrrolidin-2-one

5-(hydroxymethyl)-5-octylpyrrolidin-2-one (PubChem CID 146628489) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 5-(hydroxymethyl)-5-octylpyrrolidin-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-5-octylpyrrolidin-2-one
PubChem CID146628489
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name5-(hydroxymethyl)-5-octylpyrrolidin-2-one
SMILESCCCCCCCCC1(CO)CCC(=O)N1
InChIInChI=1S/C13H25NO2/c1-2-3-4-5-6-7-9-13(11-15)10-8-12(16)14-13/h15H,2-11H2,1H3,(H,14,16)
InChIKeyXUKNZFROOLKIIZ-UHFFFAOYSA-N
XLogP2.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-5-octylpyrrolidin-2-one?
The IUPAC name of 5-(hydroxymethyl)-5-octylpyrrolidin-2-one (CID 146628489) is 5-(hydroxymethyl)-5-octylpyrrolidin-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-5-octylpyrrolidin-2-one?
The canonical SMILES for 5-(hydroxymethyl)-5-octylpyrrolidin-2-one is CCCCCCCCC1(CO)CCC(=O)N1.
What is the InChIKey of 5-(hydroxymethyl)-5-octylpyrrolidin-2-one?
The InChIKey is XUKNZFROOLKIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-9-13(11-15)10-8-12(16)14-13/h15H,2-11H2,1H3,(H,14,16).
What are the key properties of 5-(hydroxymethyl)-5-octylpyrrolidin-2-one?
5-(hydroxymethyl)-5-octylpyrrolidin-2-one has a molecular weight of 227.35 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-5-octylpyrrolidin-2-one is sourced from PubChem (CID 146628489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).