2-[3-(2-oxopyrrolidin-1-yl)propyl]hexadec-7-enoic acid

C23H41NO3 — CID 123507905

IUPAC2-[3-(2-oxopyrrolidin-1-yl)propyl]hexadec-7-enoic acid
SMILESCCCCCCCCC=CCCCCC(CCCN1CCCC1=O)C(=O)O
InChIInChI=1S/C23H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(23(26)27)17-14-19-24-20-15-18-22(24)25/h9-10,21H,2-8,11-20H2,1H3,(H,26,27)
InChIKeyJGRMKNIEDCBQKU-UHFFFAOYSA-N
MW379.59 g/mol
LogP5.96
Rot. Bonds17

About 2-[3-(2-oxopyrrolidin-1-yl)propyl]hexadec-7-enoic acid

2-[3-(2-oxopyrrolidin-1-yl)propyl]hexadec-7-enoic acid (PubChem CID 123507905) has the molecular formula C23H41NO3 and a molecular weight of 379.59 g/mol. Its IUPAC name is 2-[3-(2-oxopyrrolidin-1-yl)propyl]hexadec-7-enoic acid.

Molecular Properties

Compound Name2-[3-(2-oxopyrrolidin-1-yl)propyl]hexadec-7-enoic acid
PubChem CID123507905
Molecular FormulaC23H41NO3
Molecular Weight379.59 g/mol
Exact Mass379.31
IUPAC Name2-[3-(2-oxopyrrolidin-1-yl)propyl]hexadec-7-enoic acid
SMILESCCCCCCCCC=CCCCCC(CCCN1CCCC1=O)C(=O)O
InChIInChI=1S/C23H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(23(26)27)17-14-19-24-20-15-18-22(24)25/h9-10,21H,2-8,11-20H2,1H3,(H,26,27)
InChIKeyJGRMKNIEDCBQKU-UHFFFAOYSA-N
XLogP5.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 55.96
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'}

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Related Compounds

7-[3-fluoro-3-methyl-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 144778309
6-(3-Dodec-1-enyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 57377014
6-(3-(Dodec-1-en-1-yl)-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 90471402
2-[16-[Methyl(octadeca-9,12-dienyl)amino]hexadecyl]icosa-11,14-dienoic acid
CID 53749895
2-[16-[Methyl(octadecyl)amino]hexadec-7-enyl]icosanoic acid
CID 53806602
2-[16-[Methyl(octadec-9-enyl)amino]hexadecyl]icos-11-enoic acid
CID 54376568
2-Ethenyl-18-(1-ethenyl-2-oxopyrrolidin-3-yl)octadecanoic acid
CID 67741465
11-[(1R)-cyclopent-2-en-1-yl]-3-[3-(dimethylamino)propyl]undecanoic acid
CID 68626767
11-[(1R)-cyclopent-2-en-1-yl]-2-[3-(dimethylamino)propyl]undecanoic acid
CID 68626768
2-[4-(2,5-Dioxopyrrolidin-1-yl)butyl]tetradec-3-enoic acid
CID 68802838
(Z)-2-[16-[methyl-[(Z)-octadec-9-enyl]amino]hexadecyl]icos-11-enoic acid
CID 88066496
2-[(Z)-16-[methyl(octadecyl)amino]hexadec-7-enyl]icosanoic acid
CID 88066944

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-oxopyrrolidin-1-yl)propyl]hexadec-7-enoic acid?
The IUPAC name of 2-[3-(2-oxopyrrolidin-1-yl)propyl]hexadec-7-enoic acid (CID 123507905) is 2-[3-(2-oxopyrrolidin-1-yl)propyl]hexadec-7-enoic acid.
What is the SMILES notation for 2-[3-(2-oxopyrrolidin-1-yl)propyl]hexadec-7-enoic acid?
The canonical SMILES for 2-[3-(2-oxopyrrolidin-1-yl)propyl]hexadec-7-enoic acid is CCCCCCCCC=CCCCCC(CCCN1CCCC1=O)C(=O)O.
What is the InChIKey of 2-[3-(2-oxopyrrolidin-1-yl)propyl]hexadec-7-enoic acid?
The InChIKey is JGRMKNIEDCBQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(23(26)27)17-14-19-24-20-15-18-22(24)25/h9-10,21H,2-8,11-20H2,1H3,(H,26,27).
What are the key properties of 2-[3-(2-oxopyrrolidin-1-yl)propyl]hexadec-7-enoic acid?
2-[3-(2-oxopyrrolidin-1-yl)propyl]hexadec-7-enoic acid has a molecular weight of 379.59 g/mol, XLogP of 5.96, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxopyrrolidin-1-yl)propyl]hexadec-7-enoic acid is sourced from PubChem (CID 123507905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).