2-methyl-2-(3,4,5-trichlorophenoxy)propanoic acid

C10H9Cl3O3 — CID 134123516

IUPAC2-methyl-2-(3,4,5-trichlorophenoxy)propanoic acid
SMILESCC(C)(Oc1cc(Cl)c(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C10H9Cl3O3/c1-10(2,9(14)15)16-5-3-6(11)8(13)7(12)4-5/h3-4H,1-2H3,(H,14,15)
InChIKeyXEOQCFRKSAEWRZ-UHFFFAOYSA-N
MW283.54 g/mol
LogP3.89
Rot. Bonds3

About 2-methyl-2-(3,4,5-trichlorophenoxy)propanoic acid

2-methyl-2-(3,4,5-trichlorophenoxy)propanoic acid (PubChem CID 134123516) has the molecular formula C10H9Cl3O3 and a molecular weight of 283.54 g/mol. Its IUPAC name is 2-methyl-2-(3,4,5-trichlorophenoxy)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3,4,5-trichlorophenoxy)propanoic acid
PubChem CID134123516
Molecular FormulaC10H9Cl3O3
Molecular Weight283.54 g/mol
Exact Mass281.96
IUPAC Name2-methyl-2-(3,4,5-trichlorophenoxy)propanoic acid
SMILESCC(C)(Oc1cc(Cl)c(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C10H9Cl3O3/c1-10(2,9(14)15)16-5-3-6(11)8(13)7(12)4-5/h3-4H,1-2H3,(H,14,15)
InChIKeyXEOQCFRKSAEWRZ-UHFFFAOYSA-N
XLogP3.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3,4,5-trichlorophenoxy)propanoic acid?
The IUPAC name of 2-methyl-2-(3,4,5-trichlorophenoxy)propanoic acid (CID 134123516) is 2-methyl-2-(3,4,5-trichlorophenoxy)propanoic acid.
What is the SMILES notation for 2-methyl-2-(3,4,5-trichlorophenoxy)propanoic acid?
The canonical SMILES for 2-methyl-2-(3,4,5-trichlorophenoxy)propanoic acid is CC(C)(Oc1cc(Cl)c(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-(3,4,5-trichlorophenoxy)propanoic acid?
The InChIKey is XEOQCFRKSAEWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3O3/c1-10(2,9(14)15)16-5-3-6(11)8(13)7(12)4-5/h3-4H,1-2H3,(H,14,15).
What are the key properties of 2-methyl-2-(3,4,5-trichlorophenoxy)propanoic acid?
2-methyl-2-(3,4,5-trichlorophenoxy)propanoic acid has a molecular weight of 283.54 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3,4,5-trichlorophenoxy)propanoic acid is sourced from PubChem (CID 134123516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).