6-[3-[(E)-dodec-1-enyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid

C22H37NO4 — CID 90471402

IUPAC6-[3-[(E)-dodec-1-enyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESCCCCCCCCCC/C=C/C1CC(=O)N(CCCCCC(=O)O)C1=O
InChIInChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-12-15-19-18-20(24)23(22(19)27)17-14-11-13-16-21(25)26/h12,15,19H,2-11,13-14,16-18H2,1H3,(H,25,26)/b15-12+
InChIKeyBNIADCVCSFJMII-NTCAYCPXSA-N
MW379.54 g/mol
LogP5.09
Rot. Bonds16

About 6-[3-[(E)-dodec-1-enyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid

6-[3-[(E)-dodec-1-enyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid (PubChem CID 90471402) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 6-[3-[(E)-dodec-1-enyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3-[(E)-dodec-1-enyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid
PubChem CID90471402
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name6-[3-[(E)-dodec-1-enyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESCCCCCCCCCC/C=C/C1CC(=O)N(CCCCCC(=O)O)C1=O
InChIInChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-12-15-19-18-20(24)23(22(19)27)17-14-11-13-16-21(25)26/h12,15,19H,2-11,13-14,16-18H2,1H3,(H,25,26)/b15-12+
InChIKeyBNIADCVCSFJMII-NTCAYCPXSA-N
XLogP5.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-[3-[(E)-dodec-1-enyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid?
The IUPAC name of 6-[3-[(E)-dodec-1-enyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid (CID 90471402) is 6-[3-[(E)-dodec-1-enyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[3-[(E)-dodec-1-enyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[3-[(E)-dodec-1-enyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid is CCCCCCCCCC/C=C/C1CC(=O)N(CCCCCC(=O)O)C1=O.
What is the InChIKey of 6-[3-[(E)-dodec-1-enyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid?
The InChIKey is BNIADCVCSFJMII-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-12-15-19-18-20(24)23(22(19)27)17-14-11-13-16-21(25)26/h12,15,19H,2-11,13-14,16-18H2,1H3,(H,25,26)/b15-12+.
What are the key properties of 6-[3-[(E)-dodec-1-enyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid?
6-[3-[(E)-dodec-1-enyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid has a molecular weight of 379.54 g/mol, XLogP of 5.09, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(E)-dodec-1-enyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 90471402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).