dilithium;2-[(E)-docos-1-enyl]hexanedioate

C28H50Li2O4 — CID 88778028

IUPACdilithium;2-[(E)-docos-1-enyl]hexanedioate
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/C(CCCC(=O)[O-])C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C28H52O4.2Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28(31)32)24-22-25-27(29)30;;/h21,23,26H,2-20,22,24-25H2,1H3,(H,29,30)(H,31,32);;/q;2*+1/p-2/b23-21+;;
InChIKeyLWVITTGGNLGFQK-GUSGXMBRSA-L
MW464.59 g/mol
LogP0.27
Rot. Bonds25

About dilithium;2-[(E)-docos-1-enyl]hexanedioate

dilithium;2-[(E)-docos-1-enyl]hexanedioate (PubChem CID 88778028) has the molecular formula C28H50Li2O4 and a molecular weight of 464.59 g/mol. Its IUPAC name is dilithium;2-[(E)-docos-1-enyl]hexanedioate.

Molecular Properties

Compound Namedilithium;2-[(E)-docos-1-enyl]hexanedioate
PubChem CID88778028
Molecular FormulaC28H50Li2O4
Molecular Weight464.59 g/mol
Exact Mass464.40
IUPAC Namedilithium;2-[(E)-docos-1-enyl]hexanedioate
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/C(CCCC(=O)[O-])C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C28H52O4.2Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28(31)32)24-22-25-27(29)30;;/h21,23,26H,2-20,22,24-25H2,1H3,(H,29,30)(H,31,32);;/q;2*+1/p-2/b23-21+;;
InChIKeyLWVITTGGNLGFQK-GUSGXMBRSA-L
XLogP0.27
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dipotassium;2-[(E)-oct-1-enyl]butanedioate
CID 21116975
dipotassium;2-[(E)-octadec-1-enyl]butanedioate
CID 23499725
lithium (Z)-octadec-9-enoate
CID 23673654
(Z)-11-hydroxyoctadec-9-enoate
CID 171037416
(E)-triacont-15-enoate
CID 59800253
(E)-tetradec-5-enoate
CID 22378170
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
molybdenum(4+);tetrakis((Z)-octadec-11-enoate)
CID 175691610
copper bis((Z)-octadec-11-enoate)
CID 175691872
copper bis((Z)-octadec-9-enoate)
CID 6436661
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426

Frequently Asked Questions

What is the IUPAC name of dilithium;2-[(E)-docos-1-enyl]hexanedioate?
The IUPAC name of dilithium;2-[(E)-docos-1-enyl]hexanedioate (CID 88778028) is dilithium;2-[(E)-docos-1-enyl]hexanedioate.
What is the SMILES notation for dilithium;2-[(E)-docos-1-enyl]hexanedioate?
The canonical SMILES for dilithium;2-[(E)-docos-1-enyl]hexanedioate is CCCCCCCCCCCCCCCCCCCC/C=C/C(CCCC(=O)[O-])C(=O)[O-].[Li+].[Li+].
What is the InChIKey of dilithium;2-[(E)-docos-1-enyl]hexanedioate?
The InChIKey is LWVITTGGNLGFQK-GUSGXMBRSA-L. The full InChI is InChI=1S/C28H52O4.2Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28(31)32)24-22-25-27(29)30;;/h21,23,26H,2-20,22,24-25H2,1H3,(H,29,30)(H,31,32);;/q;2*+1/p-2/b23-21+;;.
What are the key properties of dilithium;2-[(E)-docos-1-enyl]hexanedioate?
dilithium;2-[(E)-docos-1-enyl]hexanedioate has a molecular weight of 464.59 g/mol, XLogP of 0.27, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;2-[(E)-docos-1-enyl]hexanedioate is sourced from PubChem (CID 88778028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).