lithium 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoate

C25H32LiNO4 — CID 23672805

IUPAClithium 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoate
SMILESCCCCCCCCC(O)/C=C/c1cccc(CC(O)c2cccc(C(=O)[O-])c2)n1.[Li+]
InChIInChI=1S/C25H33NO4.Li/c1-2-3-4-5-6-7-14-23(27)16-15-21-12-9-13-22(26-21)18-24(28)19-10-8-11-20(17-19)25(29)30;/h8-13,15-17,23-24,27-28H,2-7,14,18H2,1H3,(H,29,30);/q;+1/p-1/b16-15+;
InChIKeyVQLSBZQBJTUCEH-GEEYTBSJSA-M
MW417.48 g/mol
LogP0.85
Rot. Bonds13

About lithium 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoate

lithium 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoate (PubChem CID 23672805) has the molecular formula C25H32LiNO4 and a molecular weight of 417.48 g/mol. Its IUPAC name is lithium 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoate.

Molecular Properties

Compound Namelithium 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoate
PubChem CID23672805
Molecular FormulaC25H32LiNO4
Molecular Weight417.48 g/mol
Exact Mass417.25
IUPAC Namelithium 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoate
SMILESCCCCCCCCC(O)/C=C/c1cccc(CC(O)c2cccc(C(=O)[O-])c2)n1.[Li+]
InChIInChI=1S/C25H33NO4.Li/c1-2-3-4-5-6-7-14-23(27)16-15-21-12-9-13-22(26-21)18-24(28)19-10-8-11-20(17-19)25(29)30;/h8-13,15-17,23-24,27-28H,2-7,14,18H2,1H3,(H,29,30);/q;+1/p-1/b16-15+;
InChIKeyVQLSBZQBJTUCEH-GEEYTBSJSA-M
XLogP0.85
TPSA93.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze lithium 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoate?
The IUPAC name of lithium 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoate (CID 23672805) is lithium 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoate.
What is the SMILES notation for lithium 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoate?
The canonical SMILES for lithium 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoate is CCCCCCCCC(O)/C=C/c1cccc(CC(O)c2cccc(C(=O)[O-])c2)n1.[Li+].
What is the InChIKey of lithium 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoate?
The InChIKey is VQLSBZQBJTUCEH-GEEYTBSJSA-M. The full InChI is InChI=1S/C25H33NO4.Li/c1-2-3-4-5-6-7-14-23(27)16-15-21-12-9-13-22(26-21)18-24(28)19-10-8-11-20(17-19)25(29)30;/h8-13,15-17,23-24,27-28H,2-7,14,18H2,1H3,(H,29,30);/q;+1/p-1/b16-15+;.
What are the key properties of lithium 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoate?
lithium 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoate has a molecular weight of 417.48 g/mol, XLogP of 0.85, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 23672805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).