3-(2-hydroxyethylsulfanyl)-1-octadec-9-enoylpyrrolidine-2,5-dione

C24H41NO4S — CID 70590841

IUPAC3-(2-hydroxyethylsulfanyl)-1-octadec-9-enoylpyrrolidine-2,5-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1C(=O)CC(SCCO)C1=O
InChIInChI=1S/C24H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-23(28)20-21(24(25)29)30-19-18-26/h9-10,21,26H,2-8,11-20H2,1H3
InChIKeyOCNYJIZKZRFMKF-UHFFFAOYSA-N
MW439.66 g/mol
LogP5.40
Rot. Bonds18

About 3-(2-hydroxyethylsulfanyl)-1-octadec-9-enoylpyrrolidine-2,5-dione

3-(2-hydroxyethylsulfanyl)-1-octadec-9-enoylpyrrolidine-2,5-dione (PubChem CID 70590841) has the molecular formula C24H41NO4S and a molecular weight of 439.66 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-1-octadec-9-enoylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-1-octadec-9-enoylpyrrolidine-2,5-dione
PubChem CID70590841
Molecular FormulaC24H41NO4S
Molecular Weight439.66 g/mol
Exact Mass439.28
IUPAC Name3-(2-hydroxyethylsulfanyl)-1-octadec-9-enoylpyrrolidine-2,5-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1C(=O)CC(SCCO)C1=O
InChIInChI=1S/C24H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-23(28)20-21(24(25)29)30-19-18-26/h9-10,21,26H,2-8,11-20H2,1H3
InChIKeyOCNYJIZKZRFMKF-UHFFFAOYSA-N
XLogP5.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.66
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
(Z)-heptadec-7-en-2-one
CID 90307080
henicos-9-en-2-one
CID 91100997
(E)-dotriacont-23-en-2-one
CID 5365248
(E)-icos-10-en-2-one
CID 137410632
(Z)-pentacos-16-en-2-one
CID 90307095
(Z)-tricos-16-en-2-one
CID 134866400
tetratriacont-20-en-2-one
CID 56637991
3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione
CID 6365999

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanyl)-1-octadec-9-enoylpyrrolidine-2,5-dione?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-1-octadec-9-enoylpyrrolidine-2,5-dione (CID 70590841) is 3-(2-hydroxyethylsulfanyl)-1-octadec-9-enoylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-1-octadec-9-enoylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-1-octadec-9-enoylpyrrolidine-2,5-dione is CCCCCCCCC=CCCCCCCCC(=O)N1C(=O)CC(SCCO)C1=O.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-1-octadec-9-enoylpyrrolidine-2,5-dione?
The InChIKey is OCNYJIZKZRFMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-23(28)20-21(24(25)29)30-19-18-26/h9-10,21,26H,2-8,11-20H2,1H3.
What are the key properties of 3-(2-hydroxyethylsulfanyl)-1-octadec-9-enoylpyrrolidine-2,5-dione?
3-(2-hydroxyethylsulfanyl)-1-octadec-9-enoylpyrrolidine-2,5-dione has a molecular weight of 439.66 g/mol, XLogP of 5.40, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-1-octadec-9-enoylpyrrolidine-2,5-dione is sourced from PubChem (CID 70590841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).