2-methylpropanoic acid;toluene;trihydrochloride

C11H19Cl3O2 — CID 174408156

IUPAC2-methylpropanoic acid;toluene;trihydrochloride
SMILESCC(C)C(=O)O.Cc1ccccc1.Cl.Cl.Cl
InChIInChI=1S/C7H8.C4H8O2.3ClH/c1-7-5-3-2-4-6-7;1-3(2)4(5)6;;;/h2-6H,1H3;3H,1-2H3,(H,5,6);3*1H
InChIKeyOKEWBVXHTPIMLH-UHFFFAOYSA-N
MW289.63 g/mol
LogP3.99
Rot. Bonds1

About 2-methylpropanoic acid;toluene;trihydrochloride

2-methylpropanoic acid;toluene;trihydrochloride (PubChem CID 174408156) has the molecular formula C11H19Cl3O2 and a molecular weight of 289.63 g/mol. Its IUPAC name is 2-methylpropanoic acid;toluene;trihydrochloride.

Molecular Properties

Compound Name2-methylpropanoic acid;toluene;trihydrochloride
PubChem CID174408156
Molecular FormulaC11H19Cl3O2
Molecular Weight289.63 g/mol
Exact Mass288.05
IUPAC Name2-methylpropanoic acid;toluene;trihydrochloride
SMILESCC(C)C(=O)O.Cc1ccccc1.Cl.Cl.Cl
InChIInChI=1S/C7H8.C4H8O2.3ClH/c1-7-5-3-2-4-6-7;1-3(2)4(5)6;;;/h2-6H,1H3;3H,1-2H3,(H,5,6);3*1H
InChIKeyOKEWBVXHTPIMLH-UHFFFAOYSA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.63
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoic acid;toluene;trihydrochloride?
The IUPAC name of 2-methylpropanoic acid;toluene;trihydrochloride (CID 174408156) is 2-methylpropanoic acid;toluene;trihydrochloride.
What is the SMILES notation for 2-methylpropanoic acid;toluene;trihydrochloride?
The canonical SMILES for 2-methylpropanoic acid;toluene;trihydrochloride is CC(C)C(=O)O.Cc1ccccc1.Cl.Cl.Cl.
What is the InChIKey of 2-methylpropanoic acid;toluene;trihydrochloride?
The InChIKey is OKEWBVXHTPIMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C4H8O2.3ClH/c1-7-5-3-2-4-6-7;1-3(2)4(5)6;;;/h2-6H,1H3;3H,1-2H3,(H,5,6);3*1H.
What are the key properties of 2-methylpropanoic acid;toluene;trihydrochloride?
2-methylpropanoic acid;toluene;trihydrochloride has a molecular weight of 289.63 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoic acid;toluene;trihydrochloride is sourced from PubChem (CID 174408156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).