lithium;sodium;2,2-dipropylpropanedioate

C9H14LiNaO4 — CID 139411996

IUPAClithium;sodium;2,2-dipropylpropanedioate
SMILESCCCC(CCC)(C(=O)[O-])C(=O)[O-].[Li+].[Na+]
InChIInChI=1S/C9H16O4.Li.Na/c1-3-5-9(6-4-2,7(10)11)8(12)13;;/h3-6H2,1-2H3,(H,10,11)(H,12,13);;/q;2*+1/p-2
InChIKeyKPLGKKPFLBYBHV-UHFFFAOYSA-L
MW216.14 g/mol
LogP-6.92
Rot. Bonds6

About lithium;sodium;2,2-dipropylpropanedioate

lithium;sodium;2,2-dipropylpropanedioate (PubChem CID 139411996) has the molecular formula C9H14LiNaO4 and a molecular weight of 216.14 g/mol. Its IUPAC name is lithium;sodium;2,2-dipropylpropanedioate.

Molecular Properties

Compound Namelithium;sodium;2,2-dipropylpropanedioate
PubChem CID139411996
Molecular FormulaC9H14LiNaO4
Molecular Weight216.14 g/mol
Exact Mass216.09
IUPAC Namelithium;sodium;2,2-dipropylpropanedioate
SMILESCCCC(CCC)(C(=O)[O-])C(=O)[O-].[Li+].[Na+]
InChIInChI=1S/C9H16O4.Li.Na/c1-3-5-9(6-4-2,7(10)11)8(12)13;;/h3-6H2,1-2H3,(H,10,11)(H,12,13);;/q;2*+1/p-2
InChIKeyKPLGKKPFLBYBHV-UHFFFAOYSA-L
XLogP-6.92
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 5-6.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;potassium;2-dodecyl-2-propylpropanedioate
CID 139412090
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
magnesium 2-dodecyl-2-propylpropanedioate
CID 153423975
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364
potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069
calcium 2,2-didodecylpropanedioate
CID 153423845
dipotassium;2,2-dipentylpropanedioate
CID 139411547
butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate
CID 18694759
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
tris(2,2-diethylpropanedioate);iron(6+)
CID 158005810
lithium;potassium;2-tert-butyl-2-propylpropanedioate
CID 139411179
disodium;2-propan-2-yl-2-propylpropanedioate
CID 139411756

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;2,2-dipropylpropanedioate?
The IUPAC name of lithium;sodium;2,2-dipropylpropanedioate (CID 139411996) is lithium;sodium;2,2-dipropylpropanedioate.
What is the SMILES notation for lithium;sodium;2,2-dipropylpropanedioate?
The canonical SMILES for lithium;sodium;2,2-dipropylpropanedioate is CCCC(CCC)(C(=O)[O-])C(=O)[O-].[Li+].[Na+].
What is the InChIKey of lithium;sodium;2,2-dipropylpropanedioate?
The InChIKey is KPLGKKPFLBYBHV-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H16O4.Li.Na/c1-3-5-9(6-4-2,7(10)11)8(12)13;;/h3-6H2,1-2H3,(H,10,11)(H,12,13);;/q;2*+1/p-2.
What are the key properties of lithium;sodium;2,2-dipropylpropanedioate?
lithium;sodium;2,2-dipropylpropanedioate has a molecular weight of 216.14 g/mol, XLogP of -6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;2,2-dipropylpropanedioate is sourced from PubChem (CID 139411996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).