1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid

C23H41NO3 — CID 6300494

IUPAC1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCCC/C=C/CCCCCCCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C23H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23(26)27)19-22(24)25/h9-10,21H,2-8,11-20H2,1H3,(H,26,27)/b10-9+
InChIKeyOLRBXRSNJFXWTD-MDZDMXLPSA-N
MW379.59 g/mol
LogP5.96
Rot. Bonds17

About 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid

1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 6300494) has the molecular formula C23H41NO3 and a molecular weight of 379.59 g/mol. Its IUPAC name is 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID6300494
Molecular FormulaC23H41NO3
Molecular Weight379.59 g/mol
Exact Mass379.31
IUPAC Name1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCCC/C=C/CCCCCCCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C23H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23(26)27)19-22(24)25/h9-10,21H,2-8,11-20H2,1H3,(H,26,27)/b10-9+
InChIKeyOLRBXRSNJFXWTD-MDZDMXLPSA-N
XLogP5.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid 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 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid (CID 6300494) is 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid is CCCCCCCC/C=C/CCCCCCCCN1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is OLRBXRSNJFXWTD-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23(26)27)19-22(24)25/h9-10,21H,2-8,11-20H2,1H3,(H,26,27)/b10-9+.
What are the key properties of 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 379.59 g/mol, XLogP of 5.96, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 6300494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).