1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one

C21H41NO2 — CID 21299145

IUPAC1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)N1CCCC1CO
InChIInChI=1S/C21H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(24)22-18-15-16-20(22)19-23/h20,23H,2-19H2,1H3
InChIKeyXFNBHUXNIHBPRO-UHFFFAOYSA-N
MW339.56 g/mol
LogP5.45
Rot. Bonds15

About 1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one

1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one (PubChem CID 21299145) has the molecular formula C21H41NO2 and a molecular weight of 339.56 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
PubChem CID21299145
Molecular FormulaC21H41NO2
Molecular Weight339.56 g/mol
Exact Mass339.31
IUPAC Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)N1CCCC1CO
InChIInChI=1S/C21H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(24)22-18-15-16-20(22)19-23/h20,23H,2-19H2,1H3
InChIKeyXFNBHUXNIHBPRO-UHFFFAOYSA-N
XLogP5.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
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 1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one (CID 21299145) is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)N1CCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one?
The InChIKey is XFNBHUXNIHBPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(24)22-18-15-16-20(22)19-23/h20,23H,2-19H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one?
1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one has a molecular weight of 339.56 g/mol, XLogP of 5.45, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one is sourced from PubChem (CID 21299145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).