dodecasodium;acetic acid;tetraborate

C2H4B4Na12O14 — CID 157209922

IUPACdodecasodium;acetic acid;tetraborate
SMILESCC(=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/C2H4O2.4BO3.12Na/c1-2(3)4;4*2-1(3)4;;;;;;;;;;;;/h1H3,(H,3,4);;;;;;;;;;;;;;;;/q;4*-3;12*+1
InChIKeyARTUONWSHRLGPF-UHFFFAOYSA-N
MW571.17 g/mol
LogP-51.65
Rot. Bonds

About dodecasodium;acetic acid;tetraborate

dodecasodium;acetic acid;tetraborate (PubChem CID 157209922) has the molecular formula C2H4B4Na12O14 and a molecular weight of 571.17 g/mol. Its IUPAC name is dodecasodium;acetic acid;tetraborate.

Molecular Properties

Compound Namedodecasodium;acetic acid;tetraborate
PubChem CID157209922
Molecular FormulaC2H4B4Na12O14
Molecular Weight571.17 g/mol
Exact Mass571.87
IUPAC Namedodecasodium;acetic acid;tetraborate
SMILESCC(=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/C2H4O2.4BO3.12Na/c1-2(3)4;4*2-1(3)4;;;;;;;;;;;;/h1H3,(H,3,4);;;;;;;;;;;;;;;;/q;4*-3;12*+1
InChIKeyARTUONWSHRLGPF-UHFFFAOYSA-N
XLogP-51.65
TPSA314.02 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.17
LogP ≤ 5-51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

sodium;acetic acid;fluoro(dioxido)borane
CID 19830556
disodium;acetic acid;diacetate
CID 173429672
tetrasodium;acetic acid;tetraacetate
CID 175423347
sodium;acetic acid;acetate
CID 173223990
trilithium;bis(2-oxopropanoic acid);borate
CID 175964793
sodium;acetic acid;carbanide
CID 158665006
trisodium;acetic acid;hydride
CID 172996834
sodium;acetic acid;boranuide
CID 131724855
CID 173007307
CID 173007307
tricosasodium;acetic acid;hydride
CID 173423110
sodium;acetic acid;azanide
CID 172855434
dodecasodium;hydrogen peroxide;tetraborate
CID 174379547

Frequently Asked Questions

What is the IUPAC name of dodecasodium;acetic acid;tetraborate?
The IUPAC name of dodecasodium;acetic acid;tetraborate (CID 157209922) is dodecasodium;acetic acid;tetraborate.
What is the SMILES notation for dodecasodium;acetic acid;tetraborate?
The canonical SMILES for dodecasodium;acetic acid;tetraborate is CC(=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].
What is the InChIKey of dodecasodium;acetic acid;tetraborate?
The InChIKey is ARTUONWSHRLGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2.4BO3.12Na/c1-2(3)4;4*2-1(3)4;;;;;;;;;;;;/h1H3,(H,3,4);;;;;;;;;;;;;;;;/q;4*-3;12*+1.
What are the key properties of dodecasodium;acetic acid;tetraborate?
dodecasodium;acetic acid;tetraborate has a molecular weight of 571.17 g/mol, XLogP of -51.65, 0 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dodecasodium;acetic acid;tetraborate is sourced from PubChem (CID 157209922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).