12-hydroxy-1-pyrrolidin-1-yloctadecan-1-one

C22H43NO2 — CID 539064

IUPAC12-hydroxy-1-pyrrolidin-1-yloctadecan-1-one
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C22H43NO2/c1-2-3-4-11-16-21(24)17-12-9-7-5-6-8-10-13-18-22(25)23-19-14-15-20-23/h21,24H,2-20H2,1H3
InChIKeyMNLWCEDTFXXDSG-UHFFFAOYSA-N
MW353.59 g/mol
LogP5.84
Rot. Bonds16

About 12-hydroxy-1-pyrrolidin-1-yloctadecan-1-one

12-hydroxy-1-pyrrolidin-1-yloctadecan-1-one (PubChem CID 539064) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is 12-hydroxy-1-pyrrolidin-1-yloctadecan-1-one.

Molecular Properties

Compound Name12-hydroxy-1-pyrrolidin-1-yloctadecan-1-one
PubChem CID539064
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Name12-hydroxy-1-pyrrolidin-1-yloctadecan-1-one
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C22H43NO2/c1-2-3-4-11-16-21(24)17-12-9-7-5-6-8-10-13-18-22(25)23-19-14-15-20-23/h21,24H,2-20H2,1H3
InChIKeyMNLWCEDTFXXDSG-UHFFFAOYSA-N
XLogP5.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-hydroxy-1-pyrrolidin-1-yloctadecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-1-pyrrolidin-1-yloctadecan-1-one?
The IUPAC name of 12-hydroxy-1-pyrrolidin-1-yloctadecan-1-one (CID 539064) is 12-hydroxy-1-pyrrolidin-1-yloctadecan-1-one.
What is the SMILES notation for 12-hydroxy-1-pyrrolidin-1-yloctadecan-1-one?
The canonical SMILES for 12-hydroxy-1-pyrrolidin-1-yloctadecan-1-one is CCCCCCC(O)CCCCCCCCCCC(=O)N1CCCC1.
What is the InChIKey of 12-hydroxy-1-pyrrolidin-1-yloctadecan-1-one?
The InChIKey is MNLWCEDTFXXDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO2/c1-2-3-4-11-16-21(24)17-12-9-7-5-6-8-10-13-18-22(25)23-19-14-15-20-23/h21,24H,2-20H2,1H3.
What are the key properties of 12-hydroxy-1-pyrrolidin-1-yloctadecan-1-one?
12-hydroxy-1-pyrrolidin-1-yloctadecan-1-one has a molecular weight of 353.59 g/mol, XLogP of 5.84, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-1-pyrrolidin-1-yloctadecan-1-one is sourced from PubChem (CID 539064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).