pentasodium;cyclohexa-3,5-diene-1,2-dicarboxylate;borate

C8H6BNa5O7 — CID 70450909

IUPACpentasodium;cyclohexa-3,5-diene-1,2-dicarboxylate;borate
SMILESO=C([O-])C1C=CC=CC1C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]B([O-])[O-]
InChIInChI=1S/C8H8O4.BO3.5Na/c9-7(10)5-3-1-2-4-6(5)8(11)12;2-1(3)4;;;;;/h1-6H,(H,9,10)(H,11,12);;;;;;/q;-3;5*+1/p-2
InChIKeyJGPAFRUHBOIIJH-UHFFFAOYSA-L
MW339.89 g/mol
LogP-21.08
Rot. Bonds2

About pentasodium;cyclohexa-3,5-diene-1,2-dicarboxylate;borate

pentasodium;cyclohexa-3,5-diene-1,2-dicarboxylate;borate (PubChem CID 70450909) has the molecular formula C8H6BNa5O7 and a molecular weight of 339.89 g/mol. Its IUPAC name is pentasodium;cyclohexa-3,5-diene-1,2-dicarboxylate;borate.

Molecular Properties

Compound Namepentasodium;cyclohexa-3,5-diene-1,2-dicarboxylate;borate
PubChem CID70450909
Molecular FormulaC8H6BNa5O7
Molecular Weight339.89 g/mol
Exact Mass339.97
IUPAC Namepentasodium;cyclohexa-3,5-diene-1,2-dicarboxylate;borate
SMILESO=C([O-])C1C=CC=CC1C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]B([O-])[O-]
InChIInChI=1S/C8H8O4.BO3.5Na/c9-7(10)5-3-1-2-4-6(5)8(11)12;2-1(3)4;;;;;/h1-6H,(H,9,10)(H,11,12);;;;;;/q;-3;5*+1/p-2
InChIKeyJGPAFRUHBOIIJH-UHFFFAOYSA-L
XLogP-21.08
TPSA149.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 5-21.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentasodium;cyclohexa-3,5-diene-1,2-dicarboxylate;borate?
The IUPAC name of pentasodium;cyclohexa-3,5-diene-1,2-dicarboxylate;borate (CID 70450909) is pentasodium;cyclohexa-3,5-diene-1,2-dicarboxylate;borate.
What is the SMILES notation for pentasodium;cyclohexa-3,5-diene-1,2-dicarboxylate;borate?
The canonical SMILES for pentasodium;cyclohexa-3,5-diene-1,2-dicarboxylate;borate is O=C([O-])C1C=CC=CC1C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]B([O-])[O-].
What is the InChIKey of pentasodium;cyclohexa-3,5-diene-1,2-dicarboxylate;borate?
The InChIKey is JGPAFRUHBOIIJH-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H8O4.BO3.5Na/c9-7(10)5-3-1-2-4-6(5)8(11)12;2-1(3)4;;;;;/h1-6H,(H,9,10)(H,11,12);;;;;;/q;-3;5*+1/p-2.
What are the key properties of pentasodium;cyclohexa-3,5-diene-1,2-dicarboxylate;borate?
pentasodium;cyclohexa-3,5-diene-1,2-dicarboxylate;borate has a molecular weight of 339.89 g/mol, XLogP of -21.08, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;cyclohexa-3,5-diene-1,2-dicarboxylate;borate is sourced from PubChem (CID 70450909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).