lithium 3-butyl-2-tert-butyl-2H-oxet-4-olate

C11H19LiO2 — CID 102122149

IUPAClithium 3-butyl-2-tert-butyl-2H-oxet-4-olate
SMILESCCCCC1=C([O-])OC1C(C)(C)C.[Li+]
InChIInChI=1S/C11H20O2.Li/c1-5-6-7-8-9(11(2,3)4)13-10(8)12;/h9,12H,5-7H2,1-4H3;/q;+1/p-1
InChIKeyAYLYKMVAAXVJTR-UHFFFAOYSA-M
MW190.21 g/mol
LogP-0.80
Rot. Bonds3

About lithium 3-butyl-2-tert-butyl-2H-oxet-4-olate

lithium 3-butyl-2-tert-butyl-2H-oxet-4-olate (PubChem CID 102122149) has the molecular formula C11H19LiO2 and a molecular weight of 190.21 g/mol. Its IUPAC name is lithium 3-butyl-2-tert-butyl-2H-oxet-4-olate.

Molecular Properties

Compound Namelithium 3-butyl-2-tert-butyl-2H-oxet-4-olate
PubChem CID102122149
Molecular FormulaC11H19LiO2
Molecular Weight190.21 g/mol
Exact Mass190.15
IUPAC Namelithium 3-butyl-2-tert-butyl-2H-oxet-4-olate
SMILESCCCCC1=C([O-])OC1C(C)(C)C.[Li+]
InChIInChI=1S/C11H20O2.Li/c1-5-6-7-8-9(11(2,3)4)13-10(8)12;/h9,12H,5-7H2,1-4H3;/q;+1/p-1
InChIKeyAYLYKMVAAXVJTR-UHFFFAOYSA-M
XLogP-0.80
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of lithium 3-butyl-2-tert-butyl-2H-oxet-4-olate?
The IUPAC name of lithium 3-butyl-2-tert-butyl-2H-oxet-4-olate (CID 102122149) is lithium 3-butyl-2-tert-butyl-2H-oxet-4-olate.
What is the SMILES notation for lithium 3-butyl-2-tert-butyl-2H-oxet-4-olate?
The canonical SMILES for lithium 3-butyl-2-tert-butyl-2H-oxet-4-olate is CCCCC1=C([O-])OC1C(C)(C)C.[Li+].
What is the InChIKey of lithium 3-butyl-2-tert-butyl-2H-oxet-4-olate?
The InChIKey is AYLYKMVAAXVJTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20O2.Li/c1-5-6-7-8-9(11(2,3)4)13-10(8)12;/h9,12H,5-7H2,1-4H3;/q;+1/p-1.
What are the key properties of lithium 3-butyl-2-tert-butyl-2H-oxet-4-olate?
lithium 3-butyl-2-tert-butyl-2H-oxet-4-olate has a molecular weight of 190.21 g/mol, XLogP of -0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-butyl-2-tert-butyl-2H-oxet-4-olate is sourced from PubChem (CID 102122149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).