lithium 3,3-dimethylbutan-2-olate

C6H13LiO — CID 134882594

IUPAClithium 3,3-dimethylbutan-2-olate
SMILESCC([O-])C(C)(C)C.[Li+]
InChIInChI=1S/C6H13O.Li/c1-5(7)6(2,3)4;/h5H,1-4H3;/q-1;+1
InChIKeyYIGSIUFMJSLORP-UHFFFAOYSA-N
MW108.11 g/mol
LogP-2.21
Rot. Bonds

About lithium 3,3-dimethylbutan-2-olate

lithium 3,3-dimethylbutan-2-olate (PubChem CID 134882594) has the molecular formula C6H13LiO and a molecular weight of 108.11 g/mol. Its IUPAC name is lithium 3,3-dimethylbutan-2-olate.

Molecular Properties

Compound Namelithium 3,3-dimethylbutan-2-olate
PubChem CID134882594
Molecular FormulaC6H13LiO
Molecular Weight108.11 g/mol
Exact Mass108.11
IUPAC Namelithium 3,3-dimethylbutan-2-olate
SMILESCC([O-])C(C)(C)C.[Li+]
InChIInChI=1S/C6H13O.Li/c1-5(7)6(2,3)4;/h5H,1-4H3;/q-1;+1
InChIKeyYIGSIUFMJSLORP-UHFFFAOYSA-N
XLogP-2.21
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.11
LogP ≤ 5-2.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of lithium 3,3-dimethylbutan-2-olate?
The IUPAC name of lithium 3,3-dimethylbutan-2-olate (CID 134882594) is lithium 3,3-dimethylbutan-2-olate.
What is the SMILES notation for lithium 3,3-dimethylbutan-2-olate?
The canonical SMILES for lithium 3,3-dimethylbutan-2-olate is CC([O-])C(C)(C)C.[Li+].
What is the InChIKey of lithium 3,3-dimethylbutan-2-olate?
The InChIKey is YIGSIUFMJSLORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O.Li/c1-5(7)6(2,3)4;/h5H,1-4H3;/q-1;+1.
What are the key properties of lithium 3,3-dimethylbutan-2-olate?
lithium 3,3-dimethylbutan-2-olate has a molecular weight of 108.11 g/mol, XLogP of -2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3,3-dimethylbutan-2-olate is sourced from PubChem (CID 134882594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).