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

C22H37NO4 — CID 57377014

IUPAC6-(3-dodec-1-enyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
SMILESCCCCCCCCCCC=CC1CC(=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)
InChIKeyBNIADCVCSFJMII-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.09
Rot. Bonds16

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

6-(3-dodec-1-enyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid (PubChem CID 57377014) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 6-(3-dodec-1-enyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3-dodec-1-enyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
PubChem CID57377014
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name6-(3-dodec-1-enyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
SMILESCCCCCCCCCCC=CC1CC(=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)
InChIKeyBNIADCVCSFJMII-UHFFFAOYSA-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-dodec-1-enyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
The IUPAC name of 6-(3-dodec-1-enyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid (CID 57377014) is 6-(3-dodec-1-enyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid.
What is the SMILES notation for 6-(3-dodec-1-enyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
The canonical SMILES for 6-(3-dodec-1-enyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid is CCCCCCCCCCC=CC1CC(=O)N(CCCCCC(=O)O)C1=O.
What is the InChIKey of 6-(3-dodec-1-enyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
The InChIKey is BNIADCVCSFJMII-UHFFFAOYSA-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).
What are the key properties of 6-(3-dodec-1-enyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
6-(3-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-dodec-1-enyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid is sourced from PubChem (CID 57377014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).