3-[(Z)-octadec-9-enyl]pyrrolidine-2,5-dione

C22H39NO2 — CID 66783087

IUPAC3-[(Z)-octadec-9-enyl]pyrrolidine-2,5-dione
SMILESCCCCCCCC/C=C\CCCCCCCCC1CC(=O)NC1=O
InChIInChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(24)23-22(20)25/h9-10,20H,2-8,11-19H2,1H3,(H,23,24,25)/b10-9-
InChIKeyLIHOSTPQKUOLMC-KTKRTIGZSA-N
MW349.56 g/mol
LogP6.08
Rot. Bonds16

About 3-[(Z)-octadec-9-enyl]pyrrolidine-2,5-dione

3-[(Z)-octadec-9-enyl]pyrrolidine-2,5-dione (PubChem CID 66783087) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is 3-[(Z)-octadec-9-enyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(Z)-octadec-9-enyl]pyrrolidine-2,5-dione
PubChem CID66783087
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name3-[(Z)-octadec-9-enyl]pyrrolidine-2,5-dione
SMILESCCCCCCCC/C=C\CCCCCCCCC1CC(=O)NC1=O
InChIInChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(24)23-22(20)25/h9-10,20H,2-8,11-19H2,1H3,(H,23,24,25)/b10-9-
InChIKeyLIHOSTPQKUOLMC-KTKRTIGZSA-N
XLogP6.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 56.08
H-Bond Donors ≤ 51
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

Dodecenylsuccinimide
CID 3015833
SD 217595
CID 10466690
3-Methyltetrahydrophtalimide
CID 17801968
4-Methyltetrahydrophthalimide
CID 20071168
Hept-2-ene-5,6-dicarboximide
CID 67061088
Isododecenylsuccinimide
CID 85524417
3-(Dodecenyl)pyrrolidine-2,5-dione
CID 6365395
6-Butyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
CID 11550091
N-(2-cyclopent-2-en-1-ylacetyl)butanamide
CID 12175274
4-Azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 14086433
4-Azatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione
CID 14086437
3-[(E)-but-2-enyl]-4-methylpyrrolidine-2,5-dione
CID 18691616

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-octadec-9-enyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(Z)-octadec-9-enyl]pyrrolidine-2,5-dione (CID 66783087) is 3-[(Z)-octadec-9-enyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(Z)-octadec-9-enyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(Z)-octadec-9-enyl]pyrrolidine-2,5-dione is CCCCCCCC/C=C\CCCCCCCCC1CC(=O)NC1=O.
What is the InChIKey of 3-[(Z)-octadec-9-enyl]pyrrolidine-2,5-dione?
The InChIKey is LIHOSTPQKUOLMC-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(24)23-22(20)25/h9-10,20H,2-8,11-19H2,1H3,(H,23,24,25)/b10-9-.
What are the key properties of 3-[(Z)-octadec-9-enyl]pyrrolidine-2,5-dione?
3-[(Z)-octadec-9-enyl]pyrrolidine-2,5-dione has a molecular weight of 349.56 g/mol, XLogP of 6.08, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-octadec-9-enyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 66783087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).