Lithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane

C₁₂H₁₅LiO₄ — CID 134854687

About Lithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane

Lithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane (PubChem CID 134854687) has the molecular formula C₁₂H₁₅LiO₄ and a molecular weight of 230.19 g/mol. Its IUPAC name is lithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane.

Molecular Properties

• Compound Name: Lithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane
• PubChem CID: 134854687
• Molecular Formula: C₁₂H₁₅LiO₄
• Molecular Weight: 230.19 g/mol
• Exact Mass: 230.11
• IUPAC Name: lithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane
• SMILES: COc1[c-]c(C2OCCCO2)c(OC)cc1.[Li+]
• InChI: InChI=1S/C12H15O4.Li/c1-13-9-4-5-11(14-2)10(8-9)12-15-6-3-7-16-12;/h4-5,12H,3,6-7H2,1-2H3;/q-1;+1
• InChIKey: UTGMJPTXIKFHBH-UHFFFAOYSA-N
• XLogP: -1.06
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	230.19
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Lithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane?

The IUPAC name of Lithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane (CID 134854687) is lithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane.

What is the SMILES notation for Lithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane?

The canonical SMILES for Lithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane is COc1[c-]c(C2OCCCO2)c(OC)cc1.[Li+].

What is the InChIKey of Lithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane?

The InChIKey is UTGMJPTXIKFHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15O4.Li/c1-13-9-4-5-11(14-2)10(8-9)12-15-6-3-7-16-12;/h4-5,12H,3,6-7H2,1-2H3;/q-1;+1.

What are the key properties of Lithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane?

Lithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane has a molecular weight of 230.19 g/mol, XLogP of -1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Lithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane is sourced from PubChem (CID 134854687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134854687 — identifiers, structure, computed properties (public domain)

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