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

C5H17NaO7 — CID 173192120

IUPACsodium;propane-1,2-diol;acetate;trihydrate
SMILESCC(=O)[O-].CC(O)CO.O.O.O.[Na+]
InChIInChI=1S/C3H8O2.C2H4O2.Na.3H2O/c1-3(5)2-4;1-2(3)4;;;;/h3-5H,2H2,1H3;1H3,(H,3,4);;3*1H2/q;;+1;;;/p-1
InChIKeyYFVDHGFOEACHLV-UHFFFAOYSA-M
MW212.17 g/mol
LogP-7.35
Rot. Bonds1

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

sodium;propane-1,2-diol;acetate;trihydrate (PubChem CID 173192120) has the molecular formula C5H17NaO7 and a molecular weight of 212.17 g/mol. Its IUPAC name is sodium;propane-1,2-diol;acetate;trihydrate.

Molecular Properties

Compound Namesodium;propane-1,2-diol;acetate;trihydrate
PubChem CID173192120
Molecular FormulaC5H17NaO7
Molecular Weight212.17 g/mol
Exact Mass212.09
IUPAC Namesodium;propane-1,2-diol;acetate;trihydrate
SMILESCC(=O)[O-].CC(O)CO.O.O.O.[Na+]
InChIInChI=1S/C3H8O2.C2H4O2.Na.3H2O/c1-3(5)2-4;1-2(3)4;;;;/h3-5H,2H2,1H3;1H3,(H,3,4);;3*1H2/q;;+1;;;/p-1
InChIKeyYFVDHGFOEACHLV-UHFFFAOYSA-M
XLogP-7.35
TPSA175.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 5-7.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

sodium;propane-1,2-diol;acetate
CID 88844727
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
CID 158929584
CID 158929584
sodium;acetate;trihydrate
CID 23665404
propane-1,2-diol
CID 23506506
tetrasodium;tetraacetate;hydrate
CID 141360802
disodium bis(3-hydroxybutanoate)
CID 140970617
potassium;propane-1,2,3-triol;acetate
CID 23700856
sodium;propane-1,2-diol;nitrate
CID 174898627

Frequently Asked Questions

What is the IUPAC name of sodium;propane-1,2-diol;acetate;trihydrate?
The IUPAC name of sodium;propane-1,2-diol;acetate;trihydrate (CID 173192120) is sodium;propane-1,2-diol;acetate;trihydrate.
What is the SMILES notation for sodium;propane-1,2-diol;acetate;trihydrate?
The canonical SMILES for sodium;propane-1,2-diol;acetate;trihydrate is CC(=O)[O-].CC(O)CO.O.O.O.[Na+].
What is the InChIKey of sodium;propane-1,2-diol;acetate;trihydrate?
The InChIKey is YFVDHGFOEACHLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O2.C2H4O2.Na.3H2O/c1-3(5)2-4;1-2(3)4;;;;/h3-5H,2H2,1H3;1H3,(H,3,4);;3*1H2/q;;+1;;;/p-1.
What are the key properties of sodium;propane-1,2-diol;acetate;trihydrate?
sodium;propane-1,2-diol;acetate;trihydrate has a molecular weight of 212.17 g/mol, XLogP of -7.35, 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;trihydrate is sourced from PubChem (CID 173192120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).