lithium;sodium;2-tert-butyl-2-pentylpropanedioate

C12H20LiNaO4 — CID 139411371

IUPAClithium;sodium;2-tert-butyl-2-pentylpropanedioate
SMILESCCCCCC(C(=O)[O-])(C(=O)[O-])C(C)(C)C.[Li+].[Na+]
InChIInChI=1S/C12H22O4.Li.Na/c1-5-6-7-8-12(9(13)14,10(15)16)11(2,3)4;;/h5-8H2,1-4H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyIAYAHSSMEBVVDN-UHFFFAOYSA-L
MW258.22 g/mol
LogP-5.89
Rot. Bonds6

About lithium;sodium;2-tert-butyl-2-pentylpropanedioate

lithium;sodium;2-tert-butyl-2-pentylpropanedioate (PubChem CID 139411371) has the molecular formula C12H20LiNaO4 and a molecular weight of 258.22 g/mol. Its IUPAC name is lithium;sodium;2-tert-butyl-2-pentylpropanedioate.

Molecular Properties

Compound Namelithium;sodium;2-tert-butyl-2-pentylpropanedioate
PubChem CID139411371
Molecular FormulaC12H20LiNaO4
Molecular Weight258.22 g/mol
Exact Mass258.14
IUPAC Namelithium;sodium;2-tert-butyl-2-pentylpropanedioate
SMILESCCCCCC(C(=O)[O-])(C(=O)[O-])C(C)(C)C.[Li+].[Na+]
InChIInChI=1S/C12H22O4.Li.Na/c1-5-6-7-8-12(9(13)14,10(15)16)11(2,3)4;;/h5-8H2,1-4H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyIAYAHSSMEBVVDN-UHFFFAOYSA-L
XLogP-5.89
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 5-5.89
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

dilithium;2-tert-butyl-2-heptylpropanedioate
CID 139411367
magnesium 2-tert-butyl-2-undecylpropanedioate
CID 153423754
lithium;potassium;2-tert-butyl-2-propylpropanedioate
CID 139411179
2-tert-butyl-2-decylpropanedioic acid
CID 139411114
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
copper(1+);2,2-dimethylheptanoate
CID 159491834
2-hexyl-2-methylpentadecanoate
CID 57350898
aluminum tris(2,2-ditert-butyloctadecanoate)
CID 173347766
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069
calcium 2,2-didodecylpropanedioate
CID 153423845

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;2-tert-butyl-2-pentylpropanedioate?
The IUPAC name of lithium;sodium;2-tert-butyl-2-pentylpropanedioate (CID 139411371) is lithium;sodium;2-tert-butyl-2-pentylpropanedioate.
What is the SMILES notation for lithium;sodium;2-tert-butyl-2-pentylpropanedioate?
The canonical SMILES for lithium;sodium;2-tert-butyl-2-pentylpropanedioate is CCCCCC(C(=O)[O-])(C(=O)[O-])C(C)(C)C.[Li+].[Na+].
What is the InChIKey of lithium;sodium;2-tert-butyl-2-pentylpropanedioate?
The InChIKey is IAYAHSSMEBVVDN-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H22O4.Li.Na/c1-5-6-7-8-12(9(13)14,10(15)16)11(2,3)4;;/h5-8H2,1-4H3,(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of lithium;sodium;2-tert-butyl-2-pentylpropanedioate?
lithium;sodium;2-tert-butyl-2-pentylpropanedioate has a molecular weight of 258.22 g/mol, XLogP of -5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;2-tert-butyl-2-pentylpropanedioate is sourced from PubChem (CID 139411371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).