lithium;sodium;2-dodecyl-2-nonylpropanedioate

C24H44LiNaO4 — CID 139411097

IUPAClithium;sodium;2-dodecyl-2-nonylpropanedioate
SMILESCCCCCCCCCCCCC(CCCCCCCCC)(C(=O)[O-])C(=O)[O-].[Li+].[Na+]
InChIInChI=1S/C24H46O4.Li.Na/c1-3-5-7-9-11-12-13-15-17-19-21-24(22(25)26,23(27)28)20-18-16-14-10-8-6-4-2;;/h3-21H2,1-2H3,(H,25,26)(H,27,28);;/q;2*+1/p-2
InChIKeySXBUPUASZIVLIO-UHFFFAOYSA-L
MW426.54 g/mol
LogP-1.07
Rot. Bonds21

About lithium;sodium;2-dodecyl-2-nonylpropanedioate

lithium;sodium;2-dodecyl-2-nonylpropanedioate (PubChem CID 139411097) has the molecular formula C24H44LiNaO4 and a molecular weight of 426.54 g/mol. Its IUPAC name is lithium;sodium;2-dodecyl-2-nonylpropanedioate.

Molecular Properties

Compound Namelithium;sodium;2-dodecyl-2-nonylpropanedioate
PubChem CID139411097
Molecular FormulaC24H44LiNaO4
Molecular Weight426.54 g/mol
Exact Mass426.33
IUPAC Namelithium;sodium;2-dodecyl-2-nonylpropanedioate
SMILESCCCCCCCCCCCCC(CCCCCCCCC)(C(=O)[O-])C(=O)[O-].[Li+].[Na+]
InChIInChI=1S/C24H46O4.Li.Na/c1-3-5-7-9-11-12-13-15-17-19-21-24(22(25)26,23(27)28)20-18-16-14-10-8-6-4-2;;/h3-21H2,1-2H3,(H,25,26)(H,27,28);;/q;2*+1/p-2
InChIKeySXBUPUASZIVLIO-UHFFFAOYSA-L
XLogP-1.07
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze lithium;sodium;2-dodecyl-2-nonylpropanedioate with MolForge

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

Launch Full Analysis

Related Compounds

potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364
potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069
calcium 2,2-didodecylpropanedioate
CID 153423845
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
lithium;potassium;2-dodecyl-2-propylpropanedioate
CID 139412090
dipotassium;2,2-dipentylpropanedioate
CID 139411547
magnesium 2-dodecyl-2-propylpropanedioate
CID 153423975
butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate
CID 18694759
lithium;sodium;2,2-dipropylpropanedioate
CID 139411996
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
2-hexyl-2-methylpentadecanoate
CID 57350898
lithium;sodium;2-tert-butyl-2-pentylpropanedioate
CID 139411371

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;2-dodecyl-2-nonylpropanedioate?
The IUPAC name of lithium;sodium;2-dodecyl-2-nonylpropanedioate (CID 139411097) is lithium;sodium;2-dodecyl-2-nonylpropanedioate.
What is the SMILES notation for lithium;sodium;2-dodecyl-2-nonylpropanedioate?
The canonical SMILES for lithium;sodium;2-dodecyl-2-nonylpropanedioate is CCCCCCCCCCCCC(CCCCCCCCC)(C(=O)[O-])C(=O)[O-].[Li+].[Na+].
What is the InChIKey of lithium;sodium;2-dodecyl-2-nonylpropanedioate?
The InChIKey is SXBUPUASZIVLIO-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H46O4.Li.Na/c1-3-5-7-9-11-12-13-15-17-19-21-24(22(25)26,23(27)28)20-18-16-14-10-8-6-4-2;;/h3-21H2,1-2H3,(H,25,26)(H,27,28);;/q;2*+1/p-2.
What are the key properties of lithium;sodium;2-dodecyl-2-nonylpropanedioate?
lithium;sodium;2-dodecyl-2-nonylpropanedioate has a molecular weight of 426.54 g/mol, XLogP of -1.07, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;2-dodecyl-2-nonylpropanedioate is sourced from PubChem (CID 139411097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).