1-(5-methylhenicos-5-en-4-yl)pyrrolidine-2,5-dione

C26H47NO2 — CID 68595675

IUPAC1-(5-methylhenicos-5-en-4-yl)pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCC=C(C)C(CCC)N1C(=O)CCC1=O
InChIInChI=1S/C26H47NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(3)24(19-5-2)27-25(28)21-22-26(27)29/h20,24H,4-19,21-22H2,1-3H3
InChIKeyWKYXXJXWENMCPZ-UHFFFAOYSA-N
MW405.67 g/mol
LogP7.73
Rot. Bonds18

About 1-(5-methylhenicos-5-en-4-yl)pyrrolidine-2,5-dione

1-(5-methylhenicos-5-en-4-yl)pyrrolidine-2,5-dione (PubChem CID 68595675) has the molecular formula C26H47NO2 and a molecular weight of 405.67 g/mol. Its IUPAC name is 1-(5-methylhenicos-5-en-4-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(5-methylhenicos-5-en-4-yl)pyrrolidine-2,5-dione
PubChem CID68595675
Molecular FormulaC26H47NO2
Molecular Weight405.67 g/mol
Exact Mass405.36
IUPAC Name1-(5-methylhenicos-5-en-4-yl)pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCC=C(C)C(CCC)N1C(=O)CCC1=O
InChIInChI=1S/C26H47NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(3)24(19-5-2)27-25(28)21-22-26(27)29/h20,24H,4-19,21-22H2,1-3H3
InChIKeyWKYXXJXWENMCPZ-UHFFFAOYSA-N
XLogP7.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 57.73
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-(5-methylhenicos-5-en-4-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(5-methylhenicos-5-en-4-yl)pyrrolidine-2,5-dione (CID 68595675) is 1-(5-methylhenicos-5-en-4-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(5-methylhenicos-5-en-4-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(5-methylhenicos-5-en-4-yl)pyrrolidine-2,5-dione is CCCCCCCCCCCCCCCC=C(C)C(CCC)N1C(=O)CCC1=O.
What is the InChIKey of 1-(5-methylhenicos-5-en-4-yl)pyrrolidine-2,5-dione?
The InChIKey is WKYXXJXWENMCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(3)24(19-5-2)27-25(28)21-22-26(27)29/h20,24H,4-19,21-22H2,1-3H3.
What are the key properties of 1-(5-methylhenicos-5-en-4-yl)pyrrolidine-2,5-dione?
1-(5-methylhenicos-5-en-4-yl)pyrrolidine-2,5-dione has a molecular weight of 405.67 g/mol, XLogP of 7.73, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylhenicos-5-en-4-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 68595675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).