12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate

C26H47NO5 — CID 22839958

IUPAC12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate
SMILESCCCCCCC(O)CCCCCCCCCCCOC(=O)C(C)C(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C26H47NO5/c1-3-4-5-13-16-22(28)17-14-11-9-7-6-8-10-12-15-20-32-26(31)21(2)25(30)23-18-19-24(29)27-23/h21-23,28H,3-20H2,1-2H3,(H,27,29)/t21?,22?,23-/m0/s1
InChIKeyOSPITKVEDUAODJ-VNXZQDSDSA-N
MW453.66 g/mol
LogP5.25
Rot. Bonds20

About 12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate

12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate (PubChem CID 22839958) has the molecular formula C26H47NO5 and a molecular weight of 453.66 g/mol. Its IUPAC name is 12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Name12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate
PubChem CID22839958
Molecular FormulaC26H47NO5
Molecular Weight453.66 g/mol
Exact Mass453.35
IUPAC Name12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate
SMILESCCCCCCC(O)CCCCCCCCCCCOC(=O)C(C)C(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C26H47NO5/c1-3-4-5-13-16-22(28)17-14-11-9-7-6-8-10-12-15-20-32-26(31)21(2)25(30)23-18-19-24(29)27-23/h21-23,28H,3-20H2,1-2H3,(H,27,29)/t21?,22?,23-/m0/s1
InChIKeyOSPITKVEDUAODJ-VNXZQDSDSA-N
XLogP5.25
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.66
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octanoate
CID 54560241
octadecyl 2-[(2S)-5-oxopyrrolidine-2-carbonyl]octadecanoate
CID 22839971
tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 160824087
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
octyl 5-oxopyrrolidine-2-carboxylate
CID 3861700
(2-hydroxy-3-pentadecoxypropyl) (2S)-5-oxopyrrolidine-2-carboxylate
CID 22838330
nonan-2-yl 5-oxopyrrolidine-2-carboxylate
CID 19939356
[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316391
[(E)-icos-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316360

Frequently Asked Questions

What is the IUPAC name of 12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate?
The IUPAC name of 12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate (CID 22839958) is 12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate.
What is the SMILES notation for 12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate?
The canonical SMILES for 12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate is CCCCCCC(O)CCCCCCCCCCCOC(=O)C(C)C(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of 12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate?
The InChIKey is OSPITKVEDUAODJ-VNXZQDSDSA-N. The full InChI is InChI=1S/C26H47NO5/c1-3-4-5-13-16-22(28)17-14-11-9-7-6-8-10-12-15-20-32-26(31)21(2)25(30)23-18-19-24(29)27-23/h21-23,28H,3-20H2,1-2H3,(H,27,29)/t21?,22?,23-/m0/s1.
What are the key properties of 12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate?
12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate has a molecular weight of 453.66 g/mol, XLogP of 5.25, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate is sourced from PubChem (CID 22839958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).