chloroform;3,3,3-trichloro-2-methylpropanoic acid

C17H18Cl42O2 — CID 173429800

IUPACchloroform;3,3,3-trichloro-2-methylpropanoic acid
SMILESCC(C(=O)O)C(Cl)(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C4H5Cl3O2.13CHCl3/c1-2(3(8)9)4(5,6)7;13*2-1(3)4/h2H,1H3,(H,8,9);13*1H
InChIKeyCIQRHYJZSNTOIZ-UHFFFAOYSA-N
MW1743.35 g/mol
LogP27.90
Rot. Bonds1

About chloroform;3,3,3-trichloro-2-methylpropanoic acid

chloroform;3,3,3-trichloro-2-methylpropanoic acid (PubChem CID 173429800) has the molecular formula C17H18Cl42O2 and a molecular weight of 1743.35 g/mol. Its IUPAC name is chloroform;3,3,3-trichloro-2-methylpropanoic acid.

Molecular Properties

Compound Namechloroform;3,3,3-trichloro-2-methylpropanoic acid
PubChem CID173429800
Molecular FormulaC17H18Cl42O2
Molecular Weight1743.35 g/mol
Exact Mass1722.82
IUPAC Namechloroform;3,3,3-trichloro-2-methylpropanoic acid
SMILESCC(C(=O)O)C(Cl)(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C4H5Cl3O2.13CHCl3/c1-2(3(8)9)4(5,6)7;13*2-1(3)4/h2H,1H3,(H,8,9);13*1H
InChIKeyCIQRHYJZSNTOIZ-UHFFFAOYSA-N
XLogP27.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001743.35
LogP ≤ 527.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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3-ethyl-3-hydroxy-2-methylpentanoic acid
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Frequently Asked Questions

What is the IUPAC name of chloroform;3,3,3-trichloro-2-methylpropanoic acid?
The IUPAC name of chloroform;3,3,3-trichloro-2-methylpropanoic acid (CID 173429800) is chloroform;3,3,3-trichloro-2-methylpropanoic acid.
What is the SMILES notation for chloroform;3,3,3-trichloro-2-methylpropanoic acid?
The canonical SMILES for chloroform;3,3,3-trichloro-2-methylpropanoic acid is CC(C(=O)O)C(Cl)(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.
What is the InChIKey of chloroform;3,3,3-trichloro-2-methylpropanoic acid?
The InChIKey is CIQRHYJZSNTOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3O2.13CHCl3/c1-2(3(8)9)4(5,6)7;13*2-1(3)4/h2H,1H3,(H,8,9);13*1H.
What are the key properties of chloroform;3,3,3-trichloro-2-methylpropanoic acid?
chloroform;3,3,3-trichloro-2-methylpropanoic acid has a molecular weight of 1743.35 g/mol, XLogP of 27.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;3,3,3-trichloro-2-methylpropanoic acid is sourced from PubChem (CID 173429800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).