(14-hydroxy-2-methylicosanoyl) (2S)-5-oxopyrrolidine-2-carboperoxoate

C26H47NO6 — CID 18646790

IUPAC(14-hydroxy-2-methylicosanoyl) (2S)-5-oxopyrrolidine-2-carboperoxoate
SMILESCCCCCCC(O)CCCCCCCCCCCC(C)C(=O)OOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C26H47NO6/c1-3-4-5-14-17-22(28)18-15-12-10-8-6-7-9-11-13-16-21(2)25(30)32-33-26(31)23-19-20-24(29)27-23/h21-23,28H,3-20H2,1-2H3,(H,27,29)/t21?,22?,23-/m0/s1
InChIKeyRCQPXGLMNACRML-VNXZQDSDSA-N
MW469.66 g/mol
LogP5.52
Rot. Bonds19

About (14-hydroxy-2-methylicosanoyl) (2S)-5-oxopyrrolidine-2-carboperoxoate

(14-hydroxy-2-methylicosanoyl) (2S)-5-oxopyrrolidine-2-carboperoxoate (PubChem CID 18646790) has the molecular formula C26H47NO6 and a molecular weight of 469.66 g/mol. Its IUPAC name is (14-hydroxy-2-methylicosanoyl) (2S)-5-oxopyrrolidine-2-carboperoxoate.

Molecular Properties

Compound Name(14-hydroxy-2-methylicosanoyl) (2S)-5-oxopyrrolidine-2-carboperoxoate
PubChem CID18646790
Molecular FormulaC26H47NO6
Molecular Weight469.66 g/mol
Exact Mass469.34
IUPAC Name(14-hydroxy-2-methylicosanoyl) (2S)-5-oxopyrrolidine-2-carboperoxoate
SMILESCCCCCCC(O)CCCCCCCCCCCC(C)C(=O)OOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C26H47NO6/c1-3-4-5-14-17-22(28)18-15-12-10-8-6-7-9-11-13-16-21(2)25(30)32-33-26(31)23-19-20-24(29)27-23/h21-23,28H,3-20H2,1-2H3,(H,27,29)/t21?,22?,23-/m0/s1
InChIKeyRCQPXGLMNACRML-VNXZQDSDSA-N
XLogP5.52
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.66
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (14-hydroxy-2-methylicosanoyl) (2S)-5-oxopyrrolidine-2-carboperoxoate?
The IUPAC name of (14-hydroxy-2-methylicosanoyl) (2S)-5-oxopyrrolidine-2-carboperoxoate (CID 18646790) is (14-hydroxy-2-methylicosanoyl) (2S)-5-oxopyrrolidine-2-carboperoxoate.
What is the SMILES notation for (14-hydroxy-2-methylicosanoyl) (2S)-5-oxopyrrolidine-2-carboperoxoate?
The canonical SMILES for (14-hydroxy-2-methylicosanoyl) (2S)-5-oxopyrrolidine-2-carboperoxoate is CCCCCCC(O)CCCCCCCCCCCC(C)C(=O)OOC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of (14-hydroxy-2-methylicosanoyl) (2S)-5-oxopyrrolidine-2-carboperoxoate?
The InChIKey is RCQPXGLMNACRML-VNXZQDSDSA-N. The full InChI is InChI=1S/C26H47NO6/c1-3-4-5-14-17-22(28)18-15-12-10-8-6-7-9-11-13-16-21(2)25(30)32-33-26(31)23-19-20-24(29)27-23/h21-23,28H,3-20H2,1-2H3,(H,27,29)/t21?,22?,23-/m0/s1.
What are the key properties of (14-hydroxy-2-methylicosanoyl) (2S)-5-oxopyrrolidine-2-carboperoxoate?
(14-hydroxy-2-methylicosanoyl) (2S)-5-oxopyrrolidine-2-carboperoxoate has a molecular weight of 469.66 g/mol, XLogP of 5.52, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14-hydroxy-2-methylicosanoyl) (2S)-5-oxopyrrolidine-2-carboperoxoate is sourced from PubChem (CID 18646790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).