propanoic acid;trihydrate;dihydrochloride

C3H14Cl2O5 — CID 139667830

IUPACpropanoic acid;trihydrate;dihydrochloride
SMILESCCC(=O)O.Cl.Cl.O.O.O
InChIInChI=1S/C3H6O2.2ClH.3H2O/c1-2-3(4)5;;;;;/h2H2,1H3,(H,4,5);2*1H;3*1H2
InChIKeyVWROMUPDXDAMDK-UHFFFAOYSA-N
MW201.05 g/mol
LogP-1.15
Rot. Bonds1

About propanoic acid;trihydrate;dihydrochloride

propanoic acid;trihydrate;dihydrochloride (PubChem CID 139667830) has the molecular formula C3H14Cl2O5 and a molecular weight of 201.05 g/mol. Its IUPAC name is propanoic acid;trihydrate;dihydrochloride.

Molecular Properties

Compound Namepropanoic acid;trihydrate;dihydrochloride
PubChem CID139667830
Molecular FormulaC3H14Cl2O5
Molecular Weight201.05 g/mol
Exact Mass200.02
IUPAC Namepropanoic acid;trihydrate;dihydrochloride
SMILESCCC(=O)O.Cl.Cl.O.O.O
InChIInChI=1S/C3H6O2.2ClH.3H2O/c1-2-3(4)5;;;;;/h2H2,1H3,(H,4,5);2*1H;3*1H2
InChIKeyVWROMUPDXDAMDK-UHFFFAOYSA-N
XLogP-1.15
TPSA131.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.05
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of propanoic acid;trihydrate;dihydrochloride?
The IUPAC name of propanoic acid;trihydrate;dihydrochloride (CID 139667830) is propanoic acid;trihydrate;dihydrochloride.
What is the SMILES notation for propanoic acid;trihydrate;dihydrochloride?
The canonical SMILES for propanoic acid;trihydrate;dihydrochloride is CCC(=O)O.Cl.Cl.O.O.O.
What is the InChIKey of propanoic acid;trihydrate;dihydrochloride?
The InChIKey is VWROMUPDXDAMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.2ClH.3H2O/c1-2-3(4)5;;;;;/h2H2,1H3,(H,4,5);2*1H;3*1H2.
What are the key properties of propanoic acid;trihydrate;dihydrochloride?
propanoic acid;trihydrate;dihydrochloride has a molecular weight of 201.05 g/mol, XLogP of -1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;trihydrate;dihydrochloride is sourced from PubChem (CID 139667830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).