lithium 2-methyl-2-phenyl-1,3-dioxane

C11H13LiO2 — CID 134861314

IUPAClithium 2-methyl-2-phenyl-1,3-dioxane
SMILESCC1(c2[c-]cccc2)OCCCO1.[Li+]
InChIInChI=1S/C11H13O2.Li/c1-11(12-8-5-9-13-11)10-6-3-2-4-7-10;/h2-4,6H,5,8-9H2,1H3;/q-1;+1
InChIKeyMDYAPUYBHRJJBN-UHFFFAOYSA-N
MW184.16 g/mol
LogP-0.90
Rot. Bonds1

About lithium 2-methyl-2-phenyl-1,3-dioxane

lithium 2-methyl-2-phenyl-1,3-dioxane (PubChem CID 134861314) has the molecular formula C11H13LiO2 and a molecular weight of 184.16 g/mol. Its IUPAC name is lithium 2-methyl-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Namelithium 2-methyl-2-phenyl-1,3-dioxane
PubChem CID134861314
Molecular FormulaC11H13LiO2
Molecular Weight184.16 g/mol
Exact Mass184.11
IUPAC Namelithium 2-methyl-2-phenyl-1,3-dioxane
SMILESCC1(c2[c-]cccc2)OCCCO1.[Li+]
InChIInChI=1S/C11H13O2.Li/c1-11(12-8-5-9-13-11)10-6-3-2-4-7-10;/h2-4,6H,5,8-9H2,1H3;/q-1;+1
InChIKeyMDYAPUYBHRJJBN-UHFFFAOYSA-N
XLogP-0.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-hex-1-enyl]-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene
CID 10421105
Lithium 2-methyl-2-phenyl-1,3-dioxolane
CID 15629141
Lithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane
CID 134854687
Lithium 2-phenyl-1,3-dioxane
CID 134861329
Lithium 3-(1,3-dioxan-2-yl)benzen-1-ide
CID 13696720
Magnesium;2,5,5-trimethyl-2-phenyl-1,3-dioxane;bromide
CID 14238760
Magnesium;5,5-dimethyl-2-phenyl-1,3-dioxane;bromide
CID 15043084
Lithium diethoxymethylbenzene
CID 18471718
5-Methyl-2-phenyl-1,3-dioxane;bis(yttrium)
CID 18720985
Lithium 1-ethoxyethoxymethylbenzene
CID 22008243
Lithium diethoxymethylbenzene
CID 22965559
3-(1,3-Dioxan-2-yl)-4-methoxyphenylmagnesium bromide 0.25 M in Tetrahydrofuran
CID 24722698

Frequently Asked Questions

What is the IUPAC name of lithium 2-methyl-2-phenyl-1,3-dioxane?
The IUPAC name of lithium 2-methyl-2-phenyl-1,3-dioxane (CID 134861314) is lithium 2-methyl-2-phenyl-1,3-dioxane.
What is the SMILES notation for lithium 2-methyl-2-phenyl-1,3-dioxane?
The canonical SMILES for lithium 2-methyl-2-phenyl-1,3-dioxane is CC1(c2[c-]cccc2)OCCCO1.[Li+].
What is the InChIKey of lithium 2-methyl-2-phenyl-1,3-dioxane?
The InChIKey is MDYAPUYBHRJJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13O2.Li/c1-11(12-8-5-9-13-11)10-6-3-2-4-7-10;/h2-4,6H,5,8-9H2,1H3;/q-1;+1.
What are the key properties of lithium 2-methyl-2-phenyl-1,3-dioxane?
lithium 2-methyl-2-phenyl-1,3-dioxane has a molecular weight of 184.16 g/mol, XLogP of -0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-methyl-2-phenyl-1,3-dioxane is sourced from PubChem (CID 134861314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).