sodium 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate

C23H40NNaO3 — CID 23679905

IUPACsodium 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCC/C=C/CCCCCCCCN1CC(C(=O)[O-])CC1=O.[Na+]
InChIInChI=1S/C23H41NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23(26)27)19-22(24)25;/h9-10,21H,2-8,11-20H2,1H3,(H,26,27);/q;+1/p-1/b10-9+;
InChIKeyHYWZHNDAUMQTKO-RRABGKBLSA-M
MW401.57 g/mol
LogP1.63
Rot. Bonds17

About sodium 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate

sodium 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 23679905) has the molecular formula C23H40NNaO3 and a molecular weight of 401.57 g/mol. Its IUPAC name is sodium 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namesodium 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID23679905
Molecular FormulaC23H40NNaO3
Molecular Weight401.57 g/mol
Exact Mass401.29
IUPAC Namesodium 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCC/C=C/CCCCCCCCN1CC(C(=O)[O-])CC1=O.[Na+]
InChIInChI=1S/C23H41NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23(26)27)19-22(24)25;/h9-10,21H,2-8,11-20H2,1H3,(H,26,27);/q;+1/p-1/b10-9+;
InChIKeyHYWZHNDAUMQTKO-RRABGKBLSA-M
XLogP1.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 51.63
H-Bond Donors ≤ 50
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 sodium 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of sodium 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate (CID 23679905) is sodium 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for sodium 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for sodium 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate is CCCCCCCC/C=C/CCCCCCCCN1CC(C(=O)[O-])CC1=O.[Na+].
What is the InChIKey of sodium 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is HYWZHNDAUMQTKO-RRABGKBLSA-M. The full InChI is InChI=1S/C23H41NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23(26)27)19-22(24)25;/h9-10,21H,2-8,11-20H2,1H3,(H,26,27);/q;+1/p-1/b10-9+;.
What are the key properties of sodium 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
sodium 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 401.57 g/mol, XLogP of 1.63, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[(E)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 23679905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).