1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylic acid

C23H39NO4 — CID 67005104

IUPAC1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C23H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-19-20(23(27)28)18-22(24)26/h9-10,20H,2-8,11-19H2,1H3,(H,27,28)
InChIKeyFUCWFDYJFQORLP-UHFFFAOYSA-N
MW393.57 g/mol
LogP5.48
Rot. Bonds16

About 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylic acid

1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 67005104) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID67005104
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Name1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C23H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-19-20(23(27)28)18-22(24)26/h9-10,20H,2-8,11-19H2,1H3,(H,27,28)
InChIKeyFUCWFDYJFQORLP-UHFFFAOYSA-N
XLogP5.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylic acid (CID 67005104) is 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylic acid is CCCCCCCCC=CCCCCCCCC(=O)N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is FUCWFDYJFQORLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-19-20(23(27)28)18-22(24)26/h9-10,20H,2-8,11-19H2,1H3,(H,27,28).
What are the key properties of 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylic acid?
1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 393.57 g/mol, XLogP of 5.48, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67005104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).