lithium 4-ethylheptan-4-olate

C9H19LiO — CID 134992513

IUPAClithium 4-ethylheptan-4-olate
SMILESCCCC([O-])(CC)CCC.[Li+]
InChIInChI=1S/C9H19O.Li/c1-4-7-9(10,6-3)8-5-2;/h4-8H2,1-3H3;/q-1;+1
InChIKeyZQYPYFCBHJXIJS-UHFFFAOYSA-N
MW150.19 g/mol
LogP-0.90
Rot. Bonds5

About lithium 4-ethylheptan-4-olate

lithium 4-ethylheptan-4-olate (PubChem CID 134992513) has the molecular formula C9H19LiO and a molecular weight of 150.19 g/mol. Its IUPAC name is lithium 4-ethylheptan-4-olate.

Molecular Properties

Compound Namelithium 4-ethylheptan-4-olate
PubChem CID134992513
Molecular FormulaC9H19LiO
Molecular Weight150.19 g/mol
Exact Mass150.16
IUPAC Namelithium 4-ethylheptan-4-olate
SMILESCCCC([O-])(CC)CCC.[Li+]
InChIInChI=1S/C9H19O.Li/c1-4-7-9(10,6-3)8-5-2;/h4-8H2,1-3H3;/q-1;+1
InChIKeyZQYPYFCBHJXIJS-UHFFFAOYSA-N
XLogP-0.90
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.19
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of lithium 4-ethylheptan-4-olate?
The IUPAC name of lithium 4-ethylheptan-4-olate (CID 134992513) is lithium 4-ethylheptan-4-olate.
What is the SMILES notation for lithium 4-ethylheptan-4-olate?
The canonical SMILES for lithium 4-ethylheptan-4-olate is CCCC([O-])(CC)CCC.[Li+].
What is the InChIKey of lithium 4-ethylheptan-4-olate?
The InChIKey is ZQYPYFCBHJXIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O.Li/c1-4-7-9(10,6-3)8-5-2;/h4-8H2,1-3H3;/q-1;+1.
What are the key properties of lithium 4-ethylheptan-4-olate?
lithium 4-ethylheptan-4-olate has a molecular weight of 150.19 g/mol, XLogP of -0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-ethylheptan-4-olate is sourced from PubChem (CID 134992513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).