lithium;sodium;2-(3-ethylhexan-2-yl)propanedioate

C11H18LiNaO4 — CID 139411414

IUPAClithium;sodium;2-(3-ethylhexan-2-yl)propanedioate
SMILESCCCC(CC)C(C)C(C(=O)[O-])C(=O)[O-].[Li+].[Na+]
InChIInChI=1S/C11H20O4.Li.Na/c1-4-6-8(5-2)7(3)9(10(12)13)11(14)15;;/h7-9H,4-6H2,1-3H3,(H,12,13)(H,14,15);;/q;2*+1/p-2
InChIKeyWHYOTNPITFOZEO-UHFFFAOYSA-L
MW244.19 g/mol
LogP-6.43
Rot. Bonds7

About lithium;sodium;2-(3-ethylhexan-2-yl)propanedioate

lithium;sodium;2-(3-ethylhexan-2-yl)propanedioate (PubChem CID 139411414) has the molecular formula C11H18LiNaO4 and a molecular weight of 244.19 g/mol. Its IUPAC name is lithium;sodium;2-(3-ethylhexan-2-yl)propanedioate.

Molecular Properties

Compound Namelithium;sodium;2-(3-ethylhexan-2-yl)propanedioate
PubChem CID139411414
Molecular FormulaC11H18LiNaO4
Molecular Weight244.19 g/mol
Exact Mass244.13
IUPAC Namelithium;sodium;2-(3-ethylhexan-2-yl)propanedioate
SMILESCCCC(CC)C(C)C(C(=O)[O-])C(=O)[O-].[Li+].[Na+]
InChIInChI=1S/C11H20O4.Li.Na/c1-4-6-8(5-2)7(3)9(10(12)13)11(14)15;;/h7-9H,4-6H2,1-3H3,(H,12,13)(H,14,15);;/q;2*+1/p-2
InChIKeyWHYOTNPITFOZEO-UHFFFAOYSA-L
XLogP-6.43
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 5-6.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze lithium;sodium;2-(3-ethylhexan-2-yl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;2-(3-ethylhexan-2-yl)propanedioate?
The IUPAC name of lithium;sodium;2-(3-ethylhexan-2-yl)propanedioate (CID 139411414) is lithium;sodium;2-(3-ethylhexan-2-yl)propanedioate.
What is the SMILES notation for lithium;sodium;2-(3-ethylhexan-2-yl)propanedioate?
The canonical SMILES for lithium;sodium;2-(3-ethylhexan-2-yl)propanedioate is CCCC(CC)C(C)C(C(=O)[O-])C(=O)[O-].[Li+].[Na+].
What is the InChIKey of lithium;sodium;2-(3-ethylhexan-2-yl)propanedioate?
The InChIKey is WHYOTNPITFOZEO-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H20O4.Li.Na/c1-4-6-8(5-2)7(3)9(10(12)13)11(14)15;;/h7-9H,4-6H2,1-3H3,(H,12,13)(H,14,15);;/q;2*+1/p-2.
What are the key properties of lithium;sodium;2-(3-ethylhexan-2-yl)propanedioate?
lithium;sodium;2-(3-ethylhexan-2-yl)propanedioate has a molecular weight of 244.19 g/mol, XLogP of -6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;2-(3-ethylhexan-2-yl)propanedioate is sourced from PubChem (CID 139411414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).