lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate

C13H22KLiO4 — CID 139411544

IUPAClithium;potassium;2-heptyl-2-propan-2-ylpropanedioate
SMILESCCCCCCCC(C(=O)[O-])(C(=O)[O-])C(C)C.[K+].[Li+]
InChIInChI=1S/C13H24O4.K.Li/c1-4-5-6-7-8-9-13(10(2)3,11(14)15)12(16)17;;/h10H,4-9H2,1-3H3,(H,14,15)(H,16,17);;/q;2*+1/p-2
InChIKeyZKMTYXUHAYUAEF-UHFFFAOYSA-L
MW288.35 g/mol
LogP-5.50
Rot. Bonds9

About lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate

lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate (PubChem CID 139411544) has the molecular formula C13H22KLiO4 and a molecular weight of 288.35 g/mol. Its IUPAC name is lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namelithium;potassium;2-heptyl-2-propan-2-ylpropanedioate
PubChem CID139411544
Molecular FormulaC13H22KLiO4
Molecular Weight288.35 g/mol
Exact Mass288.13
IUPAC Namelithium;potassium;2-heptyl-2-propan-2-ylpropanedioate
SMILESCCCCCCCC(C(=O)[O-])(C(=O)[O-])C(C)C.[K+].[Li+]
InChIInChI=1S/C13H24O4.K.Li/c1-4-5-6-7-8-9-13(10(2)3,11(14)15)12(16)17;;/h10H,4-9H2,1-3H3,(H,14,15)(H,16,17);;/q;2*+1/p-2
InChIKeyZKMTYXUHAYUAEF-UHFFFAOYSA-L
XLogP-5.50
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 5-5.50
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'}

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Related Compounds

disodium;2-propan-2-yl-2-propylpropanedioate
CID 139411756
lithium;sodium;2-octan-3-yl-2-octylpropanedioate
CID 139412058
barium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride
CID 174968789
magnesium;hydride;2-nonyl-2-propan-2-ylpropanedioic acid
CID 174967661
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
lithium;potassium;2-dodecyl-2-propylpropanedioate
CID 139412090
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364
potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
calcium 2,2-didodecylpropanedioate
CID 153423845
dipotassium;2,2-dipentylpropanedioate
CID 139411547
potassium 2-(2-hydroxypropanoyloxy)-2-methyloctadecanoate
CID 87516250

Frequently Asked Questions

What is the IUPAC name of lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate?
The IUPAC name of lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate (CID 139411544) is lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate.
What is the SMILES notation for lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate?
The canonical SMILES for lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate is CCCCCCCC(C(=O)[O-])(C(=O)[O-])C(C)C.[K+].[Li+].
What is the InChIKey of lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate?
The InChIKey is ZKMTYXUHAYUAEF-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H24O4.K.Li/c1-4-5-6-7-8-9-13(10(2)3,11(14)15)12(16)17;;/h10H,4-9H2,1-3H3,(H,14,15)(H,16,17);;/q;2*+1/p-2.
What are the key properties of lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate?
lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate has a molecular weight of 288.35 g/mol, XLogP of -5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate is sourced from PubChem (CID 139411544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).