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

C12H15LiO4 — CID 134854687

IUPAClithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane
SMILESCOc1[c-]c(C2OCCCO2)c(OC)cc1.[Li+]
InChIInChI=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
InChIKeyUTGMJPTXIKFHBH-UHFFFAOYSA-N
MW230.19 g/mol
LogP-1.06
Rot. Bonds3

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 Namelithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane
PubChem CID134854687
Molecular FormulaC12H15LiO4
Molecular Weight230.19 g/mol
Exact Mass230.11
IUPAC Namelithium 2-(2,5-dimethoxybenzene-6-id-1-yl)-1,3-dioxane
SMILESCOc1[c-]c(C2OCCCO2)c(OC)cc1.[Li+]
InChIInChI=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
InChIKeyUTGMJPTXIKFHBH-UHFFFAOYSA-N
XLogP-1.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Lithium 2-methyl-2-phenyl-1,3-dioxane
CID 134861314
Lithium 2-phenyl-1,3-dioxane
CID 134861329
Lithium 1-(dimethoxymethyl)-3,5-dimethoxybenzene-4-ide
CID 134894111
Lithium 3-(1,3-dioxan-2-yl)benzen-1-ide
CID 13696720
5-Methyl-2-phenyl-1,3-dioxane;bis(yttrium)
CID 18720985
3-(1,3-Dioxan-2-yl)-4-methoxyphenylmagnesium bromide 0.25 M in Tetrahydrofuran
CID 24722698
(3Z,4Z)-3,4-di(ethylidene)-1,5,7,11-tetraoxaspiro[5.5]undecane
CID 87249811
3,4-Di(ethylidene)-1,5,7,11-tetraoxaspiro[5.5]undecane
CID 87249813
8-Methyl-4,8-dihydrocyclohepta[d][1,3]dioxine
CID 130349835
(4E)-4-[(Z)-but-2-enylidene]-5-methylidene-1,3-dioxane;ethane
CID 142967915
ethane;(5Z,6E)-5-ethylidene-2-methoxy-6-prop-2-enylidene-2H-pyran
CID 143020943
ethane;2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-dioxane
CID 143503821

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).