lithium;sodium;ethylbenzene;hydride;propanedioic acid

C11H14LiNaO4 — CID 174968875

IUPAClithium;sodium;ethylbenzene;hydride;propanedioic acid
SMILESCCc1[c-]cccc1.O=C(O)CC(=O)O.[H-].[Li+].[Na+]
InChIInChI=1S/C8H9.C3H4O4.Li.Na.H/c1-2-8-6-4-3-5-7-8;4-2(5)1-3(6)7;;;/h3-6H,2H2,1H3;1H2,(H,4,5)(H,6,7);;;/q-1;;2*+1;-1
InChIKeyPPERSZCUEMLILT-UHFFFAOYSA-N
MW240.16 g/mol
LogP-4.28
Rot. Bonds3

About lithium;sodium;ethylbenzene;hydride;propanedioic acid

lithium;sodium;ethylbenzene;hydride;propanedioic acid (PubChem CID 174968875) has the molecular formula C11H14LiNaO4 and a molecular weight of 240.16 g/mol. Its IUPAC name is lithium;sodium;ethylbenzene;hydride;propanedioic acid.

Molecular Properties

Compound Namelithium;sodium;ethylbenzene;hydride;propanedioic acid
PubChem CID174968875
Molecular FormulaC11H14LiNaO4
Molecular Weight240.16 g/mol
Exact Mass240.09
IUPAC Namelithium;sodium;ethylbenzene;hydride;propanedioic acid
SMILESCCc1[c-]cccc1.O=C(O)CC(=O)O.[H-].[Li+].[Na+]
InChIInChI=1S/C8H9.C3H4O4.Li.Na.H/c1-2-8-6-4-3-5-7-8;4-2(5)1-3(6)7;;;/h3-6H,2H2,1H3;1H2,(H,4,5)(H,6,7);;;/q-1;;2*+1;-1
InChIKeyPPERSZCUEMLILT-UHFFFAOYSA-N
XLogP-4.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.16
LogP ≤ 5-4.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium;sodium;ethylbenzene;hydride;propanedioic acid?
The IUPAC name of lithium;sodium;ethylbenzene;hydride;propanedioic acid (CID 174968875) is lithium;sodium;ethylbenzene;hydride;propanedioic acid.
What is the SMILES notation for lithium;sodium;ethylbenzene;hydride;propanedioic acid?
The canonical SMILES for lithium;sodium;ethylbenzene;hydride;propanedioic acid is CCc1[c-]cccc1.O=C(O)CC(=O)O.[H-].[Li+].[Na+].
What is the InChIKey of lithium;sodium;ethylbenzene;hydride;propanedioic acid?
The InChIKey is PPERSZCUEMLILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9.C3H4O4.Li.Na.H/c1-2-8-6-4-3-5-7-8;4-2(5)1-3(6)7;;;/h3-6H,2H2,1H3;1H2,(H,4,5)(H,6,7);;;/q-1;;2*+1;-1.
What are the key properties of lithium;sodium;ethylbenzene;hydride;propanedioic acid?
lithium;sodium;ethylbenzene;hydride;propanedioic acid has a molecular weight of 240.16 g/mol, XLogP of -4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;ethylbenzene;hydride;propanedioic acid is sourced from PubChem (CID 174968875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).