1-[(E)-8-methylpentacos-8-en-7-yl]pyrrolidine-2,5-dione

C30H55NO2 — CID 68595650

IUPAC1-[(E)-8-methylpentacos-8-en-7-yl]pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCC/C=C(\C)C(CCCCCC)N1C(=O)CCC1=O
InChIInChI=1S/C30H55NO2/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-27(3)28(24-22-9-7-5-2)31-29(32)25-26-30(31)33/h23,28H,4-22,24-26H2,1-3H3/b27-23+
InChIKeyKYIAALQSPQPYSZ-SLEBQGDGSA-N
MW461.78 g/mol
LogP9.29
Rot. Bonds22

About 1-[(E)-8-methylpentacos-8-en-7-yl]pyrrolidine-2,5-dione

1-[(E)-8-methylpentacos-8-en-7-yl]pyrrolidine-2,5-dione (PubChem CID 68595650) has the molecular formula C30H55NO2 and a molecular weight of 461.78 g/mol. Its IUPAC name is 1-[(E)-8-methylpentacos-8-en-7-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(E)-8-methylpentacos-8-en-7-yl]pyrrolidine-2,5-dione
PubChem CID68595650
Molecular FormulaC30H55NO2
Molecular Weight461.78 g/mol
Exact Mass461.42
IUPAC Name1-[(E)-8-methylpentacos-8-en-7-yl]pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCC/C=C(\C)C(CCCCCC)N1C(=O)CCC1=O
InChIInChI=1S/C30H55NO2/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-27(3)28(24-22-9-7-5-2)31-29(32)25-26-30(31)33/h23,28H,4-22,24-26H2,1-3H3/b27-23+
InChIKeyKYIAALQSPQPYSZ-SLEBQGDGSA-N
XLogP9.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.78
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-8-methylpentacos-8-en-7-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(E)-8-methylpentacos-8-en-7-yl]pyrrolidine-2,5-dione (CID 68595650) is 1-[(E)-8-methylpentacos-8-en-7-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(E)-8-methylpentacos-8-en-7-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(E)-8-methylpentacos-8-en-7-yl]pyrrolidine-2,5-dione is CCCCCCCCCCCCCCCC/C=C(\C)C(CCCCCC)N1C(=O)CCC1=O.
What is the InChIKey of 1-[(E)-8-methylpentacos-8-en-7-yl]pyrrolidine-2,5-dione?
The InChIKey is KYIAALQSPQPYSZ-SLEBQGDGSA-N. The full InChI is InChI=1S/C30H55NO2/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-27(3)28(24-22-9-7-5-2)31-29(32)25-26-30(31)33/h23,28H,4-22,24-26H2,1-3H3/b27-23+.
What are the key properties of 1-[(E)-8-methylpentacos-8-en-7-yl]pyrrolidine-2,5-dione?
1-[(E)-8-methylpentacos-8-en-7-yl]pyrrolidine-2,5-dione has a molecular weight of 461.78 g/mol, XLogP of 9.29, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-8-methylpentacos-8-en-7-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 68595650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).