3-methylidene-1-octadecylpyrrolidine-2,5-dione

C23H41NO2 — CID 129118129

IUPAC3-methylidene-1-octadecylpyrrolidine-2,5-dione
SMILESC=C1CC(=O)N(CCCCCCCCCCCCCCCCCC)C1=O
InChIInChI=1S/C23H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(25)20-21(2)23(24)26/h2-20H2,1H3
InChIKeyZBSHMYNYGWNYKV-UHFFFAOYSA-N
MW363.59 g/mol
LogP6.56
Rot. Bonds17

About 3-methylidene-1-octadecylpyrrolidine-2,5-dione

3-methylidene-1-octadecylpyrrolidine-2,5-dione (PubChem CID 129118129) has the molecular formula C23H41NO2 and a molecular weight of 363.59 g/mol. Its IUPAC name is 3-methylidene-1-octadecylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methylidene-1-octadecylpyrrolidine-2,5-dione
PubChem CID129118129
Molecular FormulaC23H41NO2
Molecular Weight363.59 g/mol
Exact Mass363.31
IUPAC Name3-methylidene-1-octadecylpyrrolidine-2,5-dione
SMILESC=C1CC(=O)N(CCCCCCCCCCCCCCCCCC)C1=O
InChIInChI=1S/C23H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(25)20-21(2)23(24)26/h2-20H2,1H3
InChIKeyZBSHMYNYGWNYKV-UHFFFAOYSA-N
XLogP6.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-octadecylpyrrolidine-2,5-dione?
The IUPAC name of 3-methylidene-1-octadecylpyrrolidine-2,5-dione (CID 129118129) is 3-methylidene-1-octadecylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-methylidene-1-octadecylpyrrolidine-2,5-dione?
The canonical SMILES for 3-methylidene-1-octadecylpyrrolidine-2,5-dione is C=C1CC(=O)N(CCCCCCCCCCCCCCCCCC)C1=O.
What is the InChIKey of 3-methylidene-1-octadecylpyrrolidine-2,5-dione?
The InChIKey is ZBSHMYNYGWNYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(25)20-21(2)23(24)26/h2-20H2,1H3.
What are the key properties of 3-methylidene-1-octadecylpyrrolidine-2,5-dione?
3-methylidene-1-octadecylpyrrolidine-2,5-dione has a molecular weight of 363.59 g/mol, XLogP of 6.56, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-octadecylpyrrolidine-2,5-dione is sourced from PubChem (CID 129118129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).