lithium 3-butyl-1-oxaspiro[3.5]non-2-en-2-olate

C12H19LiO2 — CID 164670518

IUPAClithium 3-butyl-1-oxaspiro[3.5]non-2-en-2-olate
SMILESCCCCC1=C([O-])OC12CCCCC2.[Li+]
InChIInChI=1S/C12H20O2.Li/c1-2-3-7-10-11(13)14-12(10)8-5-4-6-9-12;/h13H,2-9H2,1H3;/q;+1/p-1
InChIKeyTUZUPUMCQGYMCL-UHFFFAOYSA-M
MW202.22 g/mol
LogP-0.51
Rot. Bonds3

About lithium 3-butyl-1-oxaspiro[3.5]non-2-en-2-olate

lithium 3-butyl-1-oxaspiro[3.5]non-2-en-2-olate (PubChem CID 164670518) has the molecular formula C12H19LiO2 and a molecular weight of 202.22 g/mol. Its IUPAC name is lithium 3-butyl-1-oxaspiro[3.5]non-2-en-2-olate.

Molecular Properties

Compound Namelithium 3-butyl-1-oxaspiro[3.5]non-2-en-2-olate
PubChem CID164670518
Molecular FormulaC12H19LiO2
Molecular Weight202.22 g/mol
Exact Mass202.15
IUPAC Namelithium 3-butyl-1-oxaspiro[3.5]non-2-en-2-olate
SMILESCCCCC1=C([O-])OC12CCCCC2.[Li+]
InChIInChI=1S/C12H20O2.Li/c1-2-3-7-10-11(13)14-12(10)8-5-4-6-9-12;/h13H,2-9H2,1H3;/q;+1/p-1
InChIKeyTUZUPUMCQGYMCL-UHFFFAOYSA-M
XLogP-0.51
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

Lithium 3-butyl-4-tert-butyl-4-methyloxet-2-olate
CID 101362042
3-Butyl-1-oxaspiro[3.5]non-2-en-2-ol
CID 164670519

Frequently Asked Questions

What is the IUPAC name of lithium 3-butyl-1-oxaspiro[3.5]non-2-en-2-olate?
The IUPAC name of lithium 3-butyl-1-oxaspiro[3.5]non-2-en-2-olate (CID 164670518) is lithium 3-butyl-1-oxaspiro[3.5]non-2-en-2-olate.
What is the SMILES notation for lithium 3-butyl-1-oxaspiro[3.5]non-2-en-2-olate?
The canonical SMILES for lithium 3-butyl-1-oxaspiro[3.5]non-2-en-2-olate is CCCCC1=C([O-])OC12CCCCC2.[Li+].
What is the InChIKey of lithium 3-butyl-1-oxaspiro[3.5]non-2-en-2-olate?
The InChIKey is TUZUPUMCQGYMCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20O2.Li/c1-2-3-7-10-11(13)14-12(10)8-5-4-6-9-12;/h13H,2-9H2,1H3;/q;+1/p-1.
What are the key properties of lithium 3-butyl-1-oxaspiro[3.5]non-2-en-2-olate?
lithium 3-butyl-1-oxaspiro[3.5]non-2-en-2-olate has a molecular weight of 202.22 g/mol, XLogP of -0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-butyl-1-oxaspiro[3.5]non-2-en-2-olate is sourced from PubChem (CID 164670518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).