3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione

C20H35NO2 — CID 23513051

IUPAC3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCC/C=C/C1CC(=O)NC1=O
InChIInChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(22)21-20(18)23/h15-16,18H,2-14,17H2,1H3,(H,21,22,23)/b16-15+
InChIKeyLSRSRCQYIXWQLA-FOCLMDBBSA-N
MW321.51 g/mol
LogP5.30
Rot. Bonds14

About 3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione

3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione (PubChem CID 23513051) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione
PubChem CID23513051
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCC/C=C/C1CC(=O)NC1=O
InChIInChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(22)21-20(18)23/h15-16,18H,2-14,17H2,1H3,(H,21,22,23)/b16-15+
InChIKeyLSRSRCQYIXWQLA-FOCLMDBBSA-N
XLogP5.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 55.30
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

3-undec-1-enylpyrrolidine-2,5-dione
CID 70619717
2-[(E)-hex-1-enyl]cyclopropan-1-one
CID 131236727
3-oct-1-enyloxolane-2,5-dione
CID 24442
3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
CID 87423856
(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
CID 98045012
sodium;3-dodec-1-enyloxolane-2,5-dione;hydride
CID 174902776
3-icos-8-en-8-ylpyrrolidine-2,5-dione
CID 68599740
3-[(E)-prop-1-enyl]pyrrolidine-2,5-dione
CID 21217415
4-docos-1-enyl-5-sulfanylideneoxolan-2-one
CID 139774463
3-icos-1-enyloxane-2,6-dione
CID 54346397
3-hexadec-1-enyloxane-2,6-dione
CID 54115063
3-oct-1-enyloxiran-2-one
CID 90850629

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione (CID 23513051) is 3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione is CCCCCCCCCCCCCC/C=C/C1CC(=O)NC1=O.
What is the InChIKey of 3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione?
The InChIKey is LSRSRCQYIXWQLA-FOCLMDBBSA-N. The full InChI is InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(22)21-20(18)23/h15-16,18H,2-14,17H2,1H3,(H,21,22,23)/b16-15+.
What are the key properties of 3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione?
3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione has a molecular weight of 321.51 g/mol, XLogP of 5.30, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 23513051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).