lithium 3,3-dimethylbutan-1-olate

C6H13LiO — CID 87727201

IUPAClithium 3,3-dimethylbutan-1-olate
SMILESCC(C)(C)CC[O-].[Li+]
InChIInChI=1S/C6H13O.Li/c1-6(2,3)4-5-7;/h4-5H2,1-3H3;/q-1;+1
InChIKeyJHMHIVQLNWSXGJ-UHFFFAOYSA-N
MW108.11 g/mol
LogP-2.21
Rot. Bonds1

About lithium 3,3-dimethylbutan-1-olate

lithium 3,3-dimethylbutan-1-olate (PubChem CID 87727201) has the molecular formula C6H13LiO and a molecular weight of 108.11 g/mol. Its IUPAC name is lithium 3,3-dimethylbutan-1-olate.

Molecular Properties

Compound Namelithium 3,3-dimethylbutan-1-olate
PubChem CID87727201
Molecular FormulaC6H13LiO
Molecular Weight108.11 g/mol
Exact Mass108.11
IUPAC Namelithium 3,3-dimethylbutan-1-olate
SMILESCC(C)(C)CC[O-].[Li+]
InChIInChI=1S/C6H13O.Li/c1-6(2,3)4-5-7;/h4-5H2,1-3H3;/q-1;+1
InChIKeyJHMHIVQLNWSXGJ-UHFFFAOYSA-N
XLogP-2.21
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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-1-olate?
The IUPAC name of lithium 3,3-dimethylbutan-1-olate (CID 87727201) is lithium 3,3-dimethylbutan-1-olate.
What is the SMILES notation for lithium 3,3-dimethylbutan-1-olate?
The canonical SMILES for lithium 3,3-dimethylbutan-1-olate is CC(C)(C)CC[O-].[Li+].
What is the InChIKey of lithium 3,3-dimethylbutan-1-olate?
The InChIKey is JHMHIVQLNWSXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O.Li/c1-6(2,3)4-5-7;/h4-5H2,1-3H3;/q-1;+1.
What are the key properties of lithium 3,3-dimethylbutan-1-olate?
lithium 3,3-dimethylbutan-1-olate has a molecular weight of 108.11 g/mol, XLogP of -2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3,3-dimethylbutan-1-olate is sourced from PubChem (CID 87727201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).