sodium;propane-1,2-diol;acetate

C5H11NaO4 — CID 88844727

IUPACsodium;propane-1,2-diol;acetate
SMILESCC(=O)[O-].CC(O)CO.[Na+]
InChIInChI=1S/C3H8O2.C2H4O2.Na/c1-3(5)2-4;1-2(3)4;/h3-5H,2H2,1H3;1H3,(H,3,4);/q;;+1/p-1
InChIKeyLEKGJLLODIFMDR-UHFFFAOYSA-M
MW158.13 g/mol
LogP-4.88
Rot. Bonds1

About sodium;propane-1,2-diol;acetate

sodium;propane-1,2-diol;acetate (PubChem CID 88844727) has the molecular formula C5H11NaO4 and a molecular weight of 158.13 g/mol. Its IUPAC name is sodium;propane-1,2-diol;acetate.

Molecular Properties

Compound Namesodium;propane-1,2-diol;acetate
PubChem CID88844727
Molecular FormulaC5H11NaO4
Molecular Weight158.13 g/mol
Exact Mass158.06
IUPAC Namesodium;propane-1,2-diol;acetate
SMILESCC(=O)[O-].CC(O)CO.[Na+]
InChIInChI=1S/C3H8O2.C2H4O2.Na/c1-3(5)2-4;1-2(3)4;/h3-5H,2H2,1H3;1H3,(H,3,4);/q;;+1/p-1
InChIKeyLEKGJLLODIFMDR-UHFFFAOYSA-M
XLogP-4.88
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.13
LogP ≤ 5-4.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

sodium;propane-1,2-diol;acetate;trihydrate
CID 173192120
methylazanium;propane-1,2-diol;acetate
CID 160618134
propane-1,2,3-triol;propan-2-ol;acetate
CID 22641262
2-hydroxypropylazanium acetate
CID 22134549
carbonic acid;(2S)-propane-1,2-diol
CID 70700046
propane-1,2-diol
CID 23506506
sodium;propane-1,2-diol;nitrite
CID 158616438
potassium;propane-1,2,3-triol;acetate
CID 23700856
sodium;propane-1,2-diol;nitrate
CID 174898627
disodium bis(3-hydroxybutanoate)
CID 140970617
sodium;acetic acid;propan-2-ol;acetate
CID 161389627
2,3-dihydroxypropanoate triacetate
CID 22325987

Frequently Asked Questions

What is the IUPAC name of sodium;propane-1,2-diol;acetate?
The IUPAC name of sodium;propane-1,2-diol;acetate (CID 88844727) is sodium;propane-1,2-diol;acetate.
What is the SMILES notation for sodium;propane-1,2-diol;acetate?
The canonical SMILES for sodium;propane-1,2-diol;acetate is CC(=O)[O-].CC(O)CO.[Na+].
What is the InChIKey of sodium;propane-1,2-diol;acetate?
The InChIKey is LEKGJLLODIFMDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O2.C2H4O2.Na/c1-3(5)2-4;1-2(3)4;/h3-5H,2H2,1H3;1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of sodium;propane-1,2-diol;acetate?
sodium;propane-1,2-diol;acetate has a molecular weight of 158.13 g/mol, XLogP of -4.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;propane-1,2-diol;acetate is sourced from PubChem (CID 88844727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).