2,3,4-trichlorobut-2-enoic acid

C4H3Cl3O2 — CID 54412756

IUPAC2,3,4-trichlorobut-2-enoic acid
SMILESO=C(O)C(Cl)=C(Cl)CCl
InChIInChI=1S/C4H3Cl3O2/c5-1-2(6)3(7)4(8)9/h1H2,(H,8,9)
InChIKeyVVGXBUIKPBNBHV-UHFFFAOYSA-N
MW189.42 g/mol
LogP2.00
Rot. Bonds2

About 2,3,4-trichlorobut-2-enoic acid

2,3,4-trichlorobut-2-enoic acid (PubChem CID 54412756) has the molecular formula C4H3Cl3O2 and a molecular weight of 189.42 g/mol. Its IUPAC name is 2,3,4-trichlorobut-2-enoic acid.

Molecular Properties

Compound Name2,3,4-trichlorobut-2-enoic acid
PubChem CID54412756
Molecular FormulaC4H3Cl3O2
Molecular Weight189.42 g/mol
Exact Mass187.92
IUPAC Name2,3,4-trichlorobut-2-enoic acid
SMILESO=C(O)C(Cl)=C(Cl)CCl
InChIInChI=1S/C4H3Cl3O2/c5-1-2(6)3(7)4(8)9/h1H2,(H,8,9)
InChIKeyVVGXBUIKPBNBHV-UHFFFAOYSA-N
XLogP2.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trichlorobut-2-enoic acid?
The IUPAC name of 2,3,4-trichlorobut-2-enoic acid (CID 54412756) is 2,3,4-trichlorobut-2-enoic acid.
What is the SMILES notation for 2,3,4-trichlorobut-2-enoic acid?
The canonical SMILES for 2,3,4-trichlorobut-2-enoic acid is O=C(O)C(Cl)=C(Cl)CCl.
What is the InChIKey of 2,3,4-trichlorobut-2-enoic acid?
The InChIKey is VVGXBUIKPBNBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl3O2/c5-1-2(6)3(7)4(8)9/h1H2,(H,8,9).
What are the key properties of 2,3,4-trichlorobut-2-enoic acid?
2,3,4-trichlorobut-2-enoic acid has a molecular weight of 189.42 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trichlorobut-2-enoic acid is sourced from PubChem (CID 54412756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).