1-[(E)-6-methyltricos-6-en-5-yl]pyrrolidine-2,5-dione

C28H51NO2 — CID 68597885

IUPAC1-[(E)-6-methyltricos-6-en-5-yl]pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCC/C=C(\C)C(CCCC)N1C(=O)CCC1=O
InChIInChI=1S/C28H51NO2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(3)26(22-7-5-2)29-27(30)23-24-28(29)31/h21,26H,4-20,22-24H2,1-3H3/b25-21+
InChIKeyNRXXULRLSRAOEL-NJNXFGOHSA-N
MW433.72 g/mol
LogP8.51
Rot. Bonds20

About 1-[(E)-6-methyltricos-6-en-5-yl]pyrrolidine-2,5-dione

1-[(E)-6-methyltricos-6-en-5-yl]pyrrolidine-2,5-dione (PubChem CID 68597885) has the molecular formula C28H51NO2 and a molecular weight of 433.72 g/mol. Its IUPAC name is 1-[(E)-6-methyltricos-6-en-5-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(E)-6-methyltricos-6-en-5-yl]pyrrolidine-2,5-dione
PubChem CID68597885
Molecular FormulaC28H51NO2
Molecular Weight433.72 g/mol
Exact Mass433.39
IUPAC Name1-[(E)-6-methyltricos-6-en-5-yl]pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCC/C=C(\C)C(CCCC)N1C(=O)CCC1=O
InChIInChI=1S/C28H51NO2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(3)26(22-7-5-2)29-27(30)23-24-28(29)31/h21,26H,4-20,22-24H2,1-3H3/b25-21+
InChIKeyNRXXULRLSRAOEL-NJNXFGOHSA-N
XLogP8.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.72
LogP ≤ 58.51
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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Related Compounds

1-(7-methylnonadec-7-en-6-yl)pyrrolidine-2,5-dione
CID 68597730
1-(10-methyltricos-10-en-9-yl)pyrrolidine-2,5-dione
CID 68595940
1-(10-methylhenicos-10-en-9-yl)pyrrole-2,5-diol
CID 91115494
1-(8-methylnonadec-8-en-7-yl)pyrrole-2,5-diol
CID 90924461
1-(8-methyltricos-8-en-7-yl)pyrrole-2,5-diol
CID 91384268
1-(10-methyltricos-9-en-11-yl)pyrrole-2,5-diol
CID 90822468
1-(11-methyltricos-10-en-12-yl)pyrrole-2,5-diol
CID 91455547
1-(10-methyltricos-9-en-11-yl)pyrrole
CID 68723893
1-[(Z)-1-aminooctadec-9-enyl]pyrrolidine-2,5-dione
CID 174854983
1-[(E)-hexadec-4-en-4-yl]pyrrolidine-2,5-dione
CID 23220872
1-(6-methylpentacos-5-en-7-yl)pyrrole-2,5-diol
CID 91075537
7,8-dimethyltridec-6-ene
CID 123214902

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-6-methyltricos-6-en-5-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(E)-6-methyltricos-6-en-5-yl]pyrrolidine-2,5-dione (CID 68597885) is 1-[(E)-6-methyltricos-6-en-5-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(E)-6-methyltricos-6-en-5-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(E)-6-methyltricos-6-en-5-yl]pyrrolidine-2,5-dione is CCCCCCCCCCCCCCCC/C=C(\C)C(CCCC)N1C(=O)CCC1=O.
What is the InChIKey of 1-[(E)-6-methyltricos-6-en-5-yl]pyrrolidine-2,5-dione?
The InChIKey is NRXXULRLSRAOEL-NJNXFGOHSA-N. The full InChI is InChI=1S/C28H51NO2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(3)26(22-7-5-2)29-27(30)23-24-28(29)31/h21,26H,4-20,22-24H2,1-3H3/b25-21+.
What are the key properties of 1-[(E)-6-methyltricos-6-en-5-yl]pyrrolidine-2,5-dione?
1-[(E)-6-methyltricos-6-en-5-yl]pyrrolidine-2,5-dione has a molecular weight of 433.72 g/mol, XLogP of 8.51, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-6-methyltricos-6-en-5-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 68597885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).