dilithium;methyl 3-oxobutanoate

C5H6Li2O3 — CID 11116076

IUPACdilithium;methyl 3-oxobutanoate
SMILES[CH2-]C(=O)[CH-]C(=O)OC.[Li+].[Li+]
InChIInChI=1S/C5H6O3.2Li/c1-4(6)3-5(7)8-2;;/h3H,1H2,2H3;;/q-2;2*+1
InChIKeyDLBBOTQCOPYURK-UHFFFAOYSA-N
MW127.98 g/mol
LogP-6.23
Rot. Bonds2

About dilithium;methyl 3-oxobutanoate

dilithium;methyl 3-oxobutanoate (PubChem CID 11116076) has the molecular formula C5H6Li2O3 and a molecular weight of 127.98 g/mol. Its IUPAC name is dilithium;methyl 3-oxobutanoate.

Molecular Properties

Compound Namedilithium;methyl 3-oxobutanoate
PubChem CID11116076
Molecular FormulaC5H6Li2O3
Molecular Weight127.98 g/mol
Exact Mass128.06
IUPAC Namedilithium;methyl 3-oxobutanoate
SMILES[CH2-]C(=O)[CH-]C(=O)OC.[Li+].[Li+]
InChIInChI=1S/C5H6O3.2Li/c1-4(6)3-5(7)8-2;;/h3H,1H2,2H3;;/q-2;2*+1
InChIKeyDLBBOTQCOPYURK-UHFFFAOYSA-N
XLogP-6.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.98
LogP ≤ 5-6.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dilithium;methyl 3-oxobutanoate?
The IUPAC name of dilithium;methyl 3-oxobutanoate (CID 11116076) is dilithium;methyl 3-oxobutanoate.
What is the SMILES notation for dilithium;methyl 3-oxobutanoate?
The canonical SMILES for dilithium;methyl 3-oxobutanoate is [CH2-]C(=O)[CH-]C(=O)OC.[Li+].[Li+].
What is the InChIKey of dilithium;methyl 3-oxobutanoate?
The InChIKey is DLBBOTQCOPYURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3.2Li/c1-4(6)3-5(7)8-2;;/h3H,1H2,2H3;;/q-2;2*+1.
What are the key properties of dilithium;methyl 3-oxobutanoate?
dilithium;methyl 3-oxobutanoate has a molecular weight of 127.98 g/mol, XLogP of -6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;methyl 3-oxobutanoate is sourced from PubChem (CID 11116076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).