lithium 3-butyl-4-tert-butyl-4-methyloxet-2-olate

C12H21LiO2 — CID 101362042

IUPAClithium 3-butyl-4-tert-butyl-4-methyloxet-2-olate
SMILESCCCCC1=C([O-])OC1(C)C(C)(C)C.[Li+]
InChIInChI=1S/C12H22O2.Li/c1-6-7-8-9-10(13)14-12(9,5)11(2,3)4;/h13H,6-8H2,1-5H3;/q;+1/p-1
InChIKeyRDOOTHMYXGVKKG-UHFFFAOYSA-M
MW204.24 g/mol
LogP-0.41
Rot. Bonds3

About lithium 3-butyl-4-tert-butyl-4-methyloxet-2-olate

lithium 3-butyl-4-tert-butyl-4-methyloxet-2-olate (PubChem CID 101362042) has the molecular formula C12H21LiO2 and a molecular weight of 204.24 g/mol. Its IUPAC name is lithium 3-butyl-4-tert-butyl-4-methyloxet-2-olate.

Molecular Properties

Compound Namelithium 3-butyl-4-tert-butyl-4-methyloxet-2-olate
PubChem CID101362042
Molecular FormulaC12H21LiO2
Molecular Weight204.24 g/mol
Exact Mass204.17
IUPAC Namelithium 3-butyl-4-tert-butyl-4-methyloxet-2-olate
SMILESCCCCC1=C([O-])OC1(C)C(C)(C)C.[Li+]
InChIInChI=1S/C12H22O2.Li/c1-6-7-8-9-10(13)14-12(9,5)11(2,3)4;/h13H,6-8H2,1-5H3;/q;+1/p-1
InChIKeyRDOOTHMYXGVKKG-UHFFFAOYSA-M
XLogP-0.41
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Lithium 3-butyl-1-oxaspiro[3.5]non-2-en-2-olate
CID 164670518
3-Butyl-4-tert-butyl-4-methyloxet-2-ol
CID 101362043
lithium 3-butyl-2-tert-butyl-2H-oxet-4-olate
CID 102122149

Frequently Asked Questions

What is the IUPAC name of lithium 3-butyl-4-tert-butyl-4-methyloxet-2-olate?
The IUPAC name of lithium 3-butyl-4-tert-butyl-4-methyloxet-2-olate (CID 101362042) is lithium 3-butyl-4-tert-butyl-4-methyloxet-2-olate.
What is the SMILES notation for lithium 3-butyl-4-tert-butyl-4-methyloxet-2-olate?
The canonical SMILES for lithium 3-butyl-4-tert-butyl-4-methyloxet-2-olate is CCCCC1=C([O-])OC1(C)C(C)(C)C.[Li+].
What is the InChIKey of lithium 3-butyl-4-tert-butyl-4-methyloxet-2-olate?
The InChIKey is RDOOTHMYXGVKKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22O2.Li/c1-6-7-8-9-10(13)14-12(9,5)11(2,3)4;/h13H,6-8H2,1-5H3;/q;+1/p-1.
What are the key properties of lithium 3-butyl-4-tert-butyl-4-methyloxet-2-olate?
lithium 3-butyl-4-tert-butyl-4-methyloxet-2-olate has a molecular weight of 204.24 g/mol, XLogP of -0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-butyl-4-tert-butyl-4-methyloxet-2-olate is sourced from PubChem (CID 101362042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).