lithium 1-(2,2-dimethylpropanoyloxy)-3,3-dimethylbut-1-en-2-olate

C11H19LiO3 — CID 23691100

IUPAClithium 1-(2,2-dimethylpropanoyloxy)-3,3-dimethylbut-1-en-2-olate
SMILESCC(C)(C)C(=O)OC=C([O-])C(C)(C)C.[Li+]
InChIInChI=1S/C11H20O3.Li/c1-10(2,3)8(12)7-14-9(13)11(4,5)6;/h7,12H,1-6H3;/q;+1/p-1
InChIKeyNQELQDYFFHXJPU-UHFFFAOYSA-M
MW206.21 g/mol
LogP-1.17
Rot. Bonds1

About lithium 1-(2,2-dimethylpropanoyloxy)-3,3-dimethylbut-1-en-2-olate

lithium 1-(2,2-dimethylpropanoyloxy)-3,3-dimethylbut-1-en-2-olate (PubChem CID 23691100) has the molecular formula C11H19LiO3 and a molecular weight of 206.21 g/mol. Its IUPAC name is lithium 1-(2,2-dimethylpropanoyloxy)-3,3-dimethylbut-1-en-2-olate.

Molecular Properties

Compound Namelithium 1-(2,2-dimethylpropanoyloxy)-3,3-dimethylbut-1-en-2-olate
PubChem CID23691100
Molecular FormulaC11H19LiO3
Molecular Weight206.21 g/mol
Exact Mass206.15
IUPAC Namelithium 1-(2,2-dimethylpropanoyloxy)-3,3-dimethylbut-1-en-2-olate
SMILESCC(C)(C)C(=O)OC=C([O-])C(C)(C)C.[Li+]
InChIInChI=1S/C11H20O3.Li/c1-10(2,3)8(12)7-14-9(13)11(4,5)6;/h7,12H,1-6H3;/q;+1/p-1
InChIKeyNQELQDYFFHXJPU-UHFFFAOYSA-M
XLogP-1.17
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 1-(2,2-dimethylpropanoyloxy)-3,3-dimethylbut-1-en-2-olate?
The IUPAC name of lithium 1-(2,2-dimethylpropanoyloxy)-3,3-dimethylbut-1-en-2-olate (CID 23691100) is lithium 1-(2,2-dimethylpropanoyloxy)-3,3-dimethylbut-1-en-2-olate.
What is the SMILES notation for lithium 1-(2,2-dimethylpropanoyloxy)-3,3-dimethylbut-1-en-2-olate?
The canonical SMILES for lithium 1-(2,2-dimethylpropanoyloxy)-3,3-dimethylbut-1-en-2-olate is CC(C)(C)C(=O)OC=C([O-])C(C)(C)C.[Li+].
What is the InChIKey of lithium 1-(2,2-dimethylpropanoyloxy)-3,3-dimethylbut-1-en-2-olate?
The InChIKey is NQELQDYFFHXJPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20O3.Li/c1-10(2,3)8(12)7-14-9(13)11(4,5)6;/h7,12H,1-6H3;/q;+1/p-1.
What are the key properties of lithium 1-(2,2-dimethylpropanoyloxy)-3,3-dimethylbut-1-en-2-olate?
lithium 1-(2,2-dimethylpropanoyloxy)-3,3-dimethylbut-1-en-2-olate has a molecular weight of 206.21 g/mol, XLogP of -1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-(2,2-dimethylpropanoyloxy)-3,3-dimethylbut-1-en-2-olate is sourced from PubChem (CID 23691100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).