lithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate

C11H19LiO3 — CID 102304336

IUPAClithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate
SMILESCC(C)(C)C(=O)C([O-])C(=O)C(C)(C)C.[Li+]
InChIInChI=1S/C11H19O3.Li/c1-10(2,3)8(13)7(12)9(14)11(4,5)6;/h7H,1-6H3;/q-1;+1
InChIKeyOUIMGOIIYWLQRR-UHFFFAOYSA-N
MW206.21 g/mol
LogP-2.05
Rot. Bonds2

About lithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate

lithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate (PubChem CID 102304336) has the molecular formula C11H19LiO3 and a molecular weight of 206.21 g/mol. Its IUPAC name is lithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate.

Molecular Properties

Compound Namelithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate
PubChem CID102304336
Molecular FormulaC11H19LiO3
Molecular Weight206.21 g/mol
Exact Mass206.15
IUPAC Namelithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate
SMILESCC(C)(C)C(=O)C([O-])C(=O)C(C)(C)C.[Li+]
InChIInChI=1S/C11H19O3.Li/c1-10(2,3)8(13)7(12)9(14)11(4,5)6;/h7H,1-6H3;/q-1;+1
InChIKeyOUIMGOIIYWLQRR-UHFFFAOYSA-N
XLogP-2.05
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 5-2.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate?
The IUPAC name of lithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate (CID 102304336) is lithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate.
What is the SMILES notation for lithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate?
The canonical SMILES for lithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate is CC(C)(C)C(=O)C([O-])C(=O)C(C)(C)C.[Li+].
What is the InChIKey of lithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate?
The InChIKey is OUIMGOIIYWLQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19O3.Li/c1-10(2,3)8(13)7(12)9(14)11(4,5)6;/h7H,1-6H3;/q-1;+1.
What are the key properties of lithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate?
lithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate has a molecular weight of 206.21 g/mol, XLogP of -2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate is sourced from PubChem (CID 102304336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).