lithium 2-tert-butyl-4,6-dimethylphenolate

C12H17LiO — CID 23711471

IUPAClithium 2-tert-butyl-4,6-dimethylphenolate
SMILESCc1cc(C)c([O-])c(C(C)(C)C)c1.[Li+]
InChIInChI=1S/C12H18O.Li/c1-8-6-9(2)11(13)10(7-8)12(3,4)5;/h6-7,13H,1-5H3;/q;+1/p-1
InChIKeyBTMSKTGJLWRGTK-UHFFFAOYSA-M
MW184.21 g/mol
LogP-0.32
Rot. Bonds

About lithium 2-tert-butyl-4,6-dimethylphenolate

lithium 2-tert-butyl-4,6-dimethylphenolate (PubChem CID 23711471) has the molecular formula C12H17LiO and a molecular weight of 184.21 g/mol. Its IUPAC name is lithium 2-tert-butyl-4,6-dimethylphenolate.

Molecular Properties

Compound Namelithium 2-tert-butyl-4,6-dimethylphenolate
PubChem CID23711471
Molecular FormulaC12H17LiO
Molecular Weight184.21 g/mol
Exact Mass184.14
IUPAC Namelithium 2-tert-butyl-4,6-dimethylphenolate
SMILESCc1cc(C)c([O-])c(C(C)(C)C)c1.[Li+]
InChIInChI=1S/C12H18O.Li/c1-8-6-9(2)11(13)10(7-8)12(3,4)5;/h6-7,13H,1-5H3;/q;+1/p-1
InChIKeyBTMSKTGJLWRGTK-UHFFFAOYSA-M
XLogP-0.32
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

calcium bis(2,6-ditert-butyl-4-methylphenolate)
CID 162348693
samarium(3+);tris(2,4,6-trimethylphenolate)
CID 101332383
1,2-ditert-butyl-3,5-dimethylbenzene
CID 159753674
2-tert-butyl-4,6-dimethylphenol
CID 87814182
dilithium;4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-oxidophenyl)-3-methylphenolate
CID 11236288
tris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+)
CID 139135633
1,3-ditert-butyl-2,5-dimethylbenzene;ethane
CID 158807348
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050

Frequently Asked Questions

What is the IUPAC name of lithium 2-tert-butyl-4,6-dimethylphenolate?
The IUPAC name of lithium 2-tert-butyl-4,6-dimethylphenolate (CID 23711471) is lithium 2-tert-butyl-4,6-dimethylphenolate.
What is the SMILES notation for lithium 2-tert-butyl-4,6-dimethylphenolate?
The canonical SMILES for lithium 2-tert-butyl-4,6-dimethylphenolate is Cc1cc(C)c([O-])c(C(C)(C)C)c1.[Li+].
What is the InChIKey of lithium 2-tert-butyl-4,6-dimethylphenolate?
The InChIKey is BTMSKTGJLWRGTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18O.Li/c1-8-6-9(2)11(13)10(7-8)12(3,4)5;/h6-7,13H,1-5H3;/q;+1/p-1.
What are the key properties of lithium 2-tert-butyl-4,6-dimethylphenolate?
lithium 2-tert-butyl-4,6-dimethylphenolate has a molecular weight of 184.21 g/mol, XLogP of -0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-tert-butyl-4,6-dimethylphenolate is sourced from PubChem (CID 23711471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).