sodium;acetic acid;acetate

C50H99NaO50 — CID 173223990

IUPACsodium;acetic acid;acetate
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-].[Na+]
InChIInChI=1S/25C2H4O2.Na/c25*1-2(3)4;/h25*1H3,(H,3,4);/q;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1
InChIKeyYXJMQBLWLOBBPZ-UHFFFAOYSA-M
MW1523.28 g/mol
LogP-2.06
Rot. Bonds

About sodium;acetic acid;acetate

sodium;acetic acid;acetate (PubChem CID 173223990) has the molecular formula C50H99NaO50 and a molecular weight of 1523.28 g/mol. Its IUPAC name is sodium;acetic acid;acetate.

Molecular Properties

Compound Namesodium;acetic acid;acetate
PubChem CID173223990
Molecular FormulaC50H99NaO50
Molecular Weight1523.28 g/mol
Exact Mass1522.51
IUPAC Namesodium;acetic acid;acetate
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-].[Na+]
InChIInChI=1S/25C2H4O2.Na/c25*1-2(3)4;/h25*1H3,(H,3,4);/q;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1
InChIKeyYXJMQBLWLOBBPZ-UHFFFAOYSA-M
XLogP-2.06
TPSA935.33 Ų
H-Bond Donors24
H-Bond Acceptors26
Rotatable Bonds
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001523.28
LogP ≤ 5-2.06
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1026

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Related Compounds

disodium;acetic acid;diacetate
CID 173429672
tetrasodium;acetic acid;tetraacetate
CID 175423347
disodium;acetic acid;diacetate;dihydrate
CID 157440241
potassium;sodium;acetic acid;azane;diacetate
CID 174405846
cesium;acetic acid;acetate
CID 175712747
dipotassium;acetic acid;diacetate
CID 158588749
acetic acid;iron(3+);triacetate
CID 175778067
acetic acid;yttrium(3+);triacetate
CID 175880904
acetic acid;nickel(2+);diacetate
CID 159615318
nonasodium;nonaacetate
CID 173443222
potassium;acetic acid;phosphane;acetate
CID 172706632
trisodium;hydrogen carbonate;acetate;hydroxide
CID 169079975

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;acetate?
The IUPAC name of sodium;acetic acid;acetate (CID 173223990) is sodium;acetic acid;acetate.
What is the SMILES notation for sodium;acetic acid;acetate?
The canonical SMILES for sodium;acetic acid;acetate 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-].[Na+].
What is the InChIKey of sodium;acetic acid;acetate?
The InChIKey is YXJMQBLWLOBBPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/25C2H4O2.Na/c25*1-2(3)4;/h25*1H3,(H,3,4);/q;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1.
What are the key properties of sodium;acetic acid;acetate?
sodium;acetic acid;acetate has a molecular weight of 1523.28 g/mol, XLogP of -2.06, 0 rotatable bonds, 24 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;acetate is sourced from PubChem (CID 173223990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).