disodium;acetic acid;diacetate

C54H106Na2O54 — CID 173429672

IUPACdisodium;acetic acid;diacetate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)[O-].CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/27C2H4O2.2Na/c27*1-2(3)4;;/h27*1H3,(H,3,4);;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1/p-2
InChIKeyNEBGZYFMSQZFIW-UHFFFAOYSA-L
MW1665.37 g/mol
LogP-6.21
Rot. Bonds

About disodium;acetic acid;diacetate

disodium;acetic acid;diacetate (PubChem CID 173429672) has the molecular formula C54H106Na2O54 and a molecular weight of 1665.37 g/mol. Its IUPAC name is disodium;acetic acid;diacetate.

Molecular Properties

Compound Namedisodium;acetic acid;diacetate
PubChem CID173429672
Molecular FormulaC54H106Na2O54
Molecular Weight1665.37 g/mol
Exact Mass1664.53
IUPAC Namedisodium;acetic acid;diacetate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)[O-].CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/27C2H4O2.2Na/c27*1-2(3)4;;/h27*1H3,(H,3,4);;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1/p-2
InChIKeyNEBGZYFMSQZFIW-UHFFFAOYSA-L
XLogP-6.21
TPSA1012.76 Ų
H-Bond Donors25
H-Bond Acceptors29
Rotatable Bonds
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001665.37
LogP ≤ 5-6.21
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1029

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Related Compounds

tetrasodium;acetic acid;tetraacetate
CID 175423347
sodium;acetic acid;acetate
CID 173223990
disodium;acetic acid;diacetate;dihydrate
CID 157440241
potassium;sodium;acetic acid;azane;diacetate
CID 174405846
acetic acid;iron(3+);triacetate
CID 175778067
cesium;acetic acid;acetate
CID 175712747
dipotassium;acetic acid;diacetate
CID 158588749
acetic acid;yttrium(3+);triacetate
CID 175880904
acetic acid;nickel(2+);diacetate
CID 159615318
nonasodium;nonaacetate
CID 173443222
trisodium;hydrogen carbonate;acetate;hydroxide
CID 169079975
potassium;acetic acid;phosphane;acetate
CID 172706632

Frequently Asked Questions

What is the IUPAC name of disodium;acetic acid;diacetate?
The IUPAC name of disodium;acetic acid;diacetate (CID 173429672) is disodium;acetic acid;diacetate.
What is the SMILES notation for disodium;acetic acid;diacetate?
The canonical SMILES for disodium;acetic acid;diacetate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)[O-].CC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;acetic acid;diacetate?
The InChIKey is NEBGZYFMSQZFIW-UHFFFAOYSA-L. The full InChI is InChI=1S/27C2H4O2.2Na/c27*1-2(3)4;;/h27*1H3,(H,3,4);;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1/p-2.
What are the key properties of disodium;acetic acid;diacetate?
disodium;acetic acid;diacetate has a molecular weight of 1665.37 g/mol, XLogP of -6.21, 0 rotatable bonds, 25 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;acetic acid;diacetate is sourced from PubChem (CID 173429672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).