3-[(E)-hexadec-6-en-5-yl]pyrrolidine-2,5-dione

C20H35NO2 — CID 169211240

IUPAC3-[(E)-hexadec-6-en-5-yl]pyrrolidine-2,5-dione
SMILESCCCCCCCCC/C=C/C(CCCC)C1CC(=O)NC1=O
InChIInChI=1S/C20H35NO2/c1-3-5-7-8-9-10-11-12-13-15-17(14-6-4-2)18-16-19(22)21-20(18)23/h13,15,17-18H,3-12,14,16H2,1-2H3,(H,21,22,23)/b15-13+
InChIKeyFVSDJWSBUUUEIH-FYWRMAATSA-N
MW321.51 g/mol
LogP5.15
Rot. Bonds13

About 3-[(E)-hexadec-6-en-5-yl]pyrrolidine-2,5-dione

3-[(E)-hexadec-6-en-5-yl]pyrrolidine-2,5-dione (PubChem CID 169211240) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 3-[(E)-hexadec-6-en-5-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(E)-hexadec-6-en-5-yl]pyrrolidine-2,5-dione
PubChem CID169211240
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name3-[(E)-hexadec-6-en-5-yl]pyrrolidine-2,5-dione
SMILESCCCCCCCCC/C=C/C(CCCC)C1CC(=O)NC1=O
InChIInChI=1S/C20H35NO2/c1-3-5-7-8-9-10-11-12-13-15-17(14-6-4-2)18-16-19(22)21-20(18)23/h13,15,17-18H,3-12,14,16H2,1-2H3,(H,21,22,23)/b15-13+
InChIKeyFVSDJWSBUUUEIH-FYWRMAATSA-N
XLogP5.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 55.15
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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-hexadec-6-en-5-yl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(E)-hexadec-6-en-5-yl]pyrrolidine-2,5-dione (CID 169211240) is 3-[(E)-hexadec-6-en-5-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(E)-hexadec-6-en-5-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(E)-hexadec-6-en-5-yl]pyrrolidine-2,5-dione is CCCCCCCCC/C=C/C(CCCC)C1CC(=O)NC1=O.
What is the InChIKey of 3-[(E)-hexadec-6-en-5-yl]pyrrolidine-2,5-dione?
The InChIKey is FVSDJWSBUUUEIH-FYWRMAATSA-N. The full InChI is InChI=1S/C20H35NO2/c1-3-5-7-8-9-10-11-12-13-15-17(14-6-4-2)18-16-19(22)21-20(18)23/h13,15,17-18H,3-12,14,16H2,1-2H3,(H,21,22,23)/b15-13+.
What are the key properties of 3-[(E)-hexadec-6-en-5-yl]pyrrolidine-2,5-dione?
3-[(E)-hexadec-6-en-5-yl]pyrrolidine-2,5-dione has a molecular weight of 321.51 g/mol, XLogP of 5.15, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hexadec-6-en-5-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 169211240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).