trilithium;2-octylpropanedioic acid;borate

C11H20BLi3O7 — CID 175907806

IUPACtrilithium;2-octylpropanedioic acid;borate
SMILESCCCCCCCCC(C(=O)O)C(=O)O.[Li+].[Li+].[Li+].[O-]B([O-])[O-]
InChIInChI=1S/C11H20O4.BO3.3Li/c1-2-3-4-5-6-7-8-9(10(12)13)11(14)15;2-1(3)4;;;/h9H,2-8H2,1H3,(H,12,13)(H,14,15);;;;/q;-3;3*+1
InChIKeyJSXCARIDEVQGOT-UHFFFAOYSA-N
MW295.91 g/mol
LogP-10.41
Rot. Bonds9

About trilithium;2-octylpropanedioic acid;borate

trilithium;2-octylpropanedioic acid;borate (PubChem CID 175907806) has the molecular formula C11H20BLi3O7 and a molecular weight of 295.91 g/mol. Its IUPAC name is trilithium;2-octylpropanedioic acid;borate.

Molecular Properties

Compound Nametrilithium;2-octylpropanedioic acid;borate
PubChem CID175907806
Molecular FormulaC11H20BLi3O7
Molecular Weight295.91 g/mol
Exact Mass296.18
IUPAC Nametrilithium;2-octylpropanedioic acid;borate
SMILESCCCCCCCCC(C(=O)O)C(=O)O.[Li+].[Li+].[Li+].[O-]B([O-])[O-]
InChIInChI=1S/C11H20O4.BO3.3Li/c1-2-3-4-5-6-7-8-9(10(12)13)11(14)15;2-1(3)4;;;/h9H,2-8H2,1H3,(H,12,13)(H,14,15);;;;/q;-3;3*+1
InChIKeyJSXCARIDEVQGOT-UHFFFAOYSA-N
XLogP-10.41
TPSA143.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.91
LogP ≤ 5-10.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
magnesium;2-decylpropanedioic acid;hydride
CID 174968780
2-decylpropanedioic acid;ethane-1,2-diol
CID 174702974
2-(8-nonyl-9-octyloctadecyl)propanedioic acid
CID 142769459
dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
2-(6-ethylpentadecyl)propanedioic acid
CID 87568390
2-octylpropanedioic acid;undecanedioic acid
CID 159177053
dilithium;2-decylpropanedioate
CID 139411609
bis(2-aminoethanol);2-undecylpropanedioic acid
CID 173051434

Frequently Asked Questions

What is the IUPAC name of trilithium;2-octylpropanedioic acid;borate?
The IUPAC name of trilithium;2-octylpropanedioic acid;borate (CID 175907806) is trilithium;2-octylpropanedioic acid;borate.
What is the SMILES notation for trilithium;2-octylpropanedioic acid;borate?
The canonical SMILES for trilithium;2-octylpropanedioic acid;borate is CCCCCCCCC(C(=O)O)C(=O)O.[Li+].[Li+].[Li+].[O-]B([O-])[O-].
What is the InChIKey of trilithium;2-octylpropanedioic acid;borate?
The InChIKey is JSXCARIDEVQGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4.BO3.3Li/c1-2-3-4-5-6-7-8-9(10(12)13)11(14)15;2-1(3)4;;;/h9H,2-8H2,1H3,(H,12,13)(H,14,15);;;;/q;-3;3*+1.
What are the key properties of trilithium;2-octylpropanedioic acid;borate?
trilithium;2-octylpropanedioic acid;borate has a molecular weight of 295.91 g/mol, XLogP of -10.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trilithium;2-octylpropanedioic acid;borate is sourced from PubChem (CID 175907806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).