lithium;benzene;phosphono 2,4,6-trimethylbenzoate

C16H18LiO5P — CID 175565104

IUPAClithium;benzene;phosphono 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OP(=O)(O)O)c(C)c1.[Li+].[c-]1ccccc1
InChIInChI=1S/C10H13O5P.C6H5.Li/c1-6-4-7(2)9(8(3)5-6)10(11)15-16(12,13)14;1-2-4-6-5-3-1;/h4-5H,1-3H3,(H2,12,13,14);1-5H;/q;-1;+1
InChIKeyIZLRESQAGLDTEN-UHFFFAOYSA-N
MW328.23 g/mol
LogP0.35
Rot. Bonds2

About lithium;benzene;phosphono 2,4,6-trimethylbenzoate

lithium;benzene;phosphono 2,4,6-trimethylbenzoate (PubChem CID 175565104) has the molecular formula C16H18LiO5P and a molecular weight of 328.23 g/mol. Its IUPAC name is lithium;benzene;phosphono 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Namelithium;benzene;phosphono 2,4,6-trimethylbenzoate
PubChem CID175565104
Molecular FormulaC16H18LiO5P
Molecular Weight328.23 g/mol
Exact Mass328.11
IUPAC Namelithium;benzene;phosphono 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OP(=O)(O)O)c(C)c1.[Li+].[c-]1ccccc1
InChIInChI=1S/C10H13O5P.C6H5.Li/c1-6-4-7(2)9(8(3)5-6)10(11)15-16(12,13)14;1-2-4-6-5-3-1;/h4-5H,1-3H3,(H2,12,13,14);1-5H;/q;-1;+1
InChIKeyIZLRESQAGLDTEN-UHFFFAOYSA-N
XLogP0.35
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze lithium;benzene;phosphono 2,4,6-trimethylbenzoate 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;hydride;hydron;phosphono 2,4,6-trimethylbenzoate
CID 175284215
lithium;hydride;(2,4,6-trimethylbenzoyl)phosphonic acid
CID 175208689
phosphono 2-methylbenzoate
CID 66728080
triphenyl-(2,4,6-trimethylbenzoyl)oxyphosphanium
CID 156789006
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
oxo-phenyl-(2,4,6-trimethylbenzoyl)oxyphosphanium
CID 18432056
(4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate
CID 19166017
phenoxyphosphanyl 2,4,6-trimethylbenzoate
CID 163592575
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;oxophosphane
CID 118610994
[chloro-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 90240714
azane;phosphono benzoate
CID 174881549
1-fluoroethenyl 2,4,6-trimethylbenzoate
CID 101453567

Frequently Asked Questions

What is the IUPAC name of lithium;benzene;phosphono 2,4,6-trimethylbenzoate?
The IUPAC name of lithium;benzene;phosphono 2,4,6-trimethylbenzoate (CID 175565104) is lithium;benzene;phosphono 2,4,6-trimethylbenzoate.
What is the SMILES notation for lithium;benzene;phosphono 2,4,6-trimethylbenzoate?
The canonical SMILES for lithium;benzene;phosphono 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OP(=O)(O)O)c(C)c1.[Li+].[c-]1ccccc1.
What is the InChIKey of lithium;benzene;phosphono 2,4,6-trimethylbenzoate?
The InChIKey is IZLRESQAGLDTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O5P.C6H5.Li/c1-6-4-7(2)9(8(3)5-6)10(11)15-16(12,13)14;1-2-4-6-5-3-1;/h4-5H,1-3H3,(H2,12,13,14);1-5H;/q;-1;+1.
What are the key properties of lithium;benzene;phosphono 2,4,6-trimethylbenzoate?
lithium;benzene;phosphono 2,4,6-trimethylbenzoate has a molecular weight of 328.23 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;benzene;phosphono 2,4,6-trimethylbenzoate is sourced from PubChem (CID 175565104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).