16-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylhexadecanoic acid

C23H41NO4S — CID 70336558

IUPAC16-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylhexadecanoic acid
SMILESCCCN1C(=O)CC(SCCCCCCCCCCCCCCCC(=O)O)C1=O
InChIInChI=1S/C23H41NO4S/c1-2-17-24-21(25)19-20(23(24)28)29-18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)27/h20H,2-19H2,1H3,(H,26,27)
InChIKeyWNNFKAGCRQMQBY-UHFFFAOYSA-N
MW427.65 g/mol
LogP5.80
Rot. Bonds19

About 16-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylhexadecanoic acid

16-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylhexadecanoic acid (PubChem CID 70336558) has the molecular formula C23H41NO4S and a molecular weight of 427.65 g/mol. Its IUPAC name is 16-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylhexadecanoic acid.

Molecular Properties

Compound Name16-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylhexadecanoic acid
PubChem CID70336558
Molecular FormulaC23H41NO4S
Molecular Weight427.65 g/mol
Exact Mass427.28
IUPAC Name16-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylhexadecanoic acid
SMILESCCCN1C(=O)CC(SCCCCCCCCCCCCCCCC(=O)O)C1=O
InChIInChI=1S/C23H41NO4S/c1-2-17-24-21(25)19-20(23(24)28)29-18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)27/h20H,2-19H2,1H3,(H,26,27)
InChIKeyWNNFKAGCRQMQBY-UHFFFAOYSA-N
XLogP5.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.65
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylhexadecanoic acid?
The IUPAC name of 16-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylhexadecanoic acid (CID 70336558) is 16-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylhexadecanoic acid.
What is the SMILES notation for 16-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylhexadecanoic acid?
The canonical SMILES for 16-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylhexadecanoic acid is CCCN1C(=O)CC(SCCCCCCCCCCCCCCCC(=O)O)C1=O.
What is the InChIKey of 16-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylhexadecanoic acid?
The InChIKey is WNNFKAGCRQMQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO4S/c1-2-17-24-21(25)19-20(23(24)28)29-18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)27/h20H,2-19H2,1H3,(H,26,27).
What are the key properties of 16-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylhexadecanoic acid?
16-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylhexadecanoic acid has a molecular weight of 427.65 g/mol, XLogP of 5.80, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylhexadecanoic acid is sourced from PubChem (CID 70336558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).