lithium nonapentacontanoate

C59H117LiO2 — CID 139791529

IUPAClithium nonapentacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Li+]
InChIInChI=1S/C59H118O2.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59(60)61;/h2-58H2,1H3,(H,60,61);/q;+1/p-1
InChIKeyBIOBBCGZCWLGLA-UHFFFAOYSA-M
MW865.52 g/mol
LogP18.00
Rot. Bonds57

About lithium nonapentacontanoate

lithium nonapentacontanoate (PubChem CID 139791529) has the molecular formula C59H117LiO2 and a molecular weight of 865.52 g/mol. Its IUPAC name is lithium nonapentacontanoate.

Molecular Properties

Compound Namelithium nonapentacontanoate
PubChem CID139791529
Molecular FormulaC59H117LiO2
Molecular Weight865.52 g/mol
Exact Mass864.92
IUPAC Namelithium nonapentacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Li+]
InChIInChI=1S/C59H118O2.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59(60)61;/h2-58H2,1H3,(H,60,61);/q;+1/p-1
InChIKeyBIOBBCGZCWLGLA-UHFFFAOYSA-M
XLogP18.00
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds57
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.52
LogP ≤ 518.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze lithium nonapentacontanoate with MolForge

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

Launch Full Analysis

Related Compounds

lithium octatriacontanoate
CID 139791501
lithium;sodium;bis(octadecanoate)
CID 159275770
aluminum;lithium;tetrakis(octadecanoate)
CID 159733427
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum tris(dodecanoate)
CID 18764696
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
dimagnesium;octadecanoate
CID 19105820
magnesium;docosanoate;octadecanoate
CID 158868243
calcium;hexadecanoate;octadecanoate
CID 22065418
bis(undecanoate);zirconium(2+)
CID 18995554

Frequently Asked Questions

What is the IUPAC name of lithium nonapentacontanoate?
The IUPAC name of lithium nonapentacontanoate (CID 139791529) is lithium nonapentacontanoate.
What is the SMILES notation for lithium nonapentacontanoate?
The canonical SMILES for lithium nonapentacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Li+].
What is the InChIKey of lithium nonapentacontanoate?
The InChIKey is BIOBBCGZCWLGLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C59H118O2.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59(60)61;/h2-58H2,1H3,(H,60,61);/q;+1/p-1.
What are the key properties of lithium nonapentacontanoate?
lithium nonapentacontanoate has a molecular weight of 865.52 g/mol, XLogP of 18.00, 57 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium nonapentacontanoate is sourced from PubChem (CID 139791529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).