4-hydroxy-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid

C25H39NO4 — CID 24962950

IUPAC4-hydroxy-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C25H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)26-21-22(27)20-23(26)25(29)30/h6-7,9-10,12-13,15-16,22-23,27H,2-5,8,11,14,17-21H2,1H3,(H,29,30)/b7-6+,10-9+,13-12+,16-15+
InChIKeyXPTAMCVYGQLRFZ-CGRWFSSPSA-N
MW417.59 g/mol
LogP5.18
Rot. Bonds15

About 4-hydroxy-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid

4-hydroxy-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid (PubChem CID 24962950) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is 4-hydroxy-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid
PubChem CID24962950
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name4-hydroxy-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C25H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)26-21-22(27)20-23(26)25(29)30/h6-7,9-10,12-13,15-16,22-23,27H,2-5,8,11,14,17-21H2,1H3,(H,29,30)/b7-6+,10-9+,13-12+,16-15+
InChIKeyXPTAMCVYGQLRFZ-CGRWFSSPSA-N
XLogP5.18
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid (CID 24962950) is 4-hydroxy-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N1CC(O)CC1C(=O)O.
What is the InChIKey of 4-hydroxy-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XPTAMCVYGQLRFZ-CGRWFSSPSA-N. The full InChI is InChI=1S/C25H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)26-21-22(27)20-23(26)25(29)30/h6-7,9-10,12-13,15-16,22-23,27H,2-5,8,11,14,17-21H2,1H3,(H,29,30)/b7-6+,10-9+,13-12+,16-15+.
What are the key properties of 4-hydroxy-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid?
4-hydroxy-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 417.59 g/mol, XLogP of 5.18, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 24962950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).