lithium 1-ethoxyethoxymethylbenzene

C11H15LiO2 — CID 22008243

IUPAClithium 1-ethoxyethoxymethylbenzene
SMILESCCOC(C)OCc1[c-]cccc1.[Li+]
InChIInChI=1S/C11H15O2.Li/c1-3-12-10(2)13-9-11-7-5-4-6-8-11;/h4-7,10H,3,9H2,1-2H3;/q-1;+1
InChIKeyNCRRKVNOTGBEBW-UHFFFAOYSA-N
MW186.18 g/mol
LogP-0.61
Rot. Bonds5

About lithium 1-ethoxyethoxymethylbenzene

lithium 1-ethoxyethoxymethylbenzene (PubChem CID 22008243) has the molecular formula C11H15LiO2 and a molecular weight of 186.18 g/mol. Its IUPAC name is lithium 1-ethoxyethoxymethylbenzene.

Molecular Properties

Compound Namelithium 1-ethoxyethoxymethylbenzene
PubChem CID22008243
Molecular FormulaC11H15LiO2
Molecular Weight186.18 g/mol
Exact Mass186.12
IUPAC Namelithium 1-ethoxyethoxymethylbenzene
SMILESCCOC(C)OCc1[c-]cccc1.[Li+]
InChIInChI=1S/C11H15O2.Li/c1-3-12-10(2)13-9-11-7-5-4-6-8-11;/h4-7,10H,3,9H2,1-2H3;/q-1;+1
InChIKeyNCRRKVNOTGBEBW-UHFFFAOYSA-N
XLogP-0.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze lithium 1-ethoxyethoxymethylbenzene 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 1-ethoxyethoxymethylbenzene?
The IUPAC name of lithium 1-ethoxyethoxymethylbenzene (CID 22008243) is lithium 1-ethoxyethoxymethylbenzene.
What is the SMILES notation for lithium 1-ethoxyethoxymethylbenzene?
The canonical SMILES for lithium 1-ethoxyethoxymethylbenzene is CCOC(C)OCc1[c-]cccc1.[Li+].
What is the InChIKey of lithium 1-ethoxyethoxymethylbenzene?
The InChIKey is NCRRKVNOTGBEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15O2.Li/c1-3-12-10(2)13-9-11-7-5-4-6-8-11;/h4-7,10H,3,9H2,1-2H3;/q-1;+1.
What are the key properties of lithium 1-ethoxyethoxymethylbenzene?
lithium 1-ethoxyethoxymethylbenzene has a molecular weight of 186.18 g/mol, XLogP of -0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-ethoxyethoxymethylbenzene is sourced from PubChem (CID 22008243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).