1-hydroxy-3-octadec-9-enoylpyrrolidine-2,5-dione

C22H37NO4 — CID 70117076

IUPAC1-hydroxy-3-octadec-9-enoylpyrrolidine-2,5-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C1CC(=O)N(O)C1=O
InChIInChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)19-18-21(25)23(27)22(19)26/h9-10,19,27H,2-8,11-18H2,1H3
InChIKeyVFFHMWFXPAGDAX-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.36
Rot. Bonds16

About 1-hydroxy-3-octadec-9-enoylpyrrolidine-2,5-dione

1-hydroxy-3-octadec-9-enoylpyrrolidine-2,5-dione (PubChem CID 70117076) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 1-hydroxy-3-octadec-9-enoylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-hydroxy-3-octadec-9-enoylpyrrolidine-2,5-dione
PubChem CID70117076
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name1-hydroxy-3-octadec-9-enoylpyrrolidine-2,5-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C1CC(=O)N(O)C1=O
InChIInChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)19-18-21(25)23(27)22(19)26/h9-10,19,27H,2-8,11-18H2,1H3
InChIKeyVFFHMWFXPAGDAX-UHFFFAOYSA-N
XLogP5.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-octadec-9-enoylpyrrolidine-2,5-dione?
The IUPAC name of 1-hydroxy-3-octadec-9-enoylpyrrolidine-2,5-dione (CID 70117076) is 1-hydroxy-3-octadec-9-enoylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-hydroxy-3-octadec-9-enoylpyrrolidine-2,5-dione?
The canonical SMILES for 1-hydroxy-3-octadec-9-enoylpyrrolidine-2,5-dione is CCCCCCCCC=CCCCCCCCC(=O)C1CC(=O)N(O)C1=O.
What is the InChIKey of 1-hydroxy-3-octadec-9-enoylpyrrolidine-2,5-dione?
The InChIKey is VFFHMWFXPAGDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)19-18-21(25)23(27)22(19)26/h9-10,19,27H,2-8,11-18H2,1H3.
What are the key properties of 1-hydroxy-3-octadec-9-enoylpyrrolidine-2,5-dione?
1-hydroxy-3-octadec-9-enoylpyrrolidine-2,5-dione has a molecular weight of 379.54 g/mol, XLogP of 5.36, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-octadec-9-enoylpyrrolidine-2,5-dione is sourced from PubChem (CID 70117076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).