3,3,4-trichloropent-1-ene-1,1,2-triol

C5H7Cl3O3 — CID 118276167

IUPAC3,3,4-trichloropent-1-ene-1,1,2-triol
SMILESCC(Cl)C(Cl)(Cl)C(O)=C(O)O
InChIInChI=1S/C5H7Cl3O3/c1-2(6)5(7,8)3(9)4(10)11/h2,9-11H,1H3
InChIKeyQPXSRJQOVIVFPR-UHFFFAOYSA-N
MW221.47 g/mol
LogP2.63
Rot. Bonds2

About 3,3,4-trichloropent-1-ene-1,1,2-triol

3,3,4-trichloropent-1-ene-1,1,2-triol (PubChem CID 118276167) has the molecular formula C5H7Cl3O3 and a molecular weight of 221.47 g/mol. Its IUPAC name is 3,3,4-trichloropent-1-ene-1,1,2-triol.

Molecular Properties

Compound Name3,3,4-trichloropent-1-ene-1,1,2-triol
PubChem CID118276167
Molecular FormulaC5H7Cl3O3
Molecular Weight221.47 g/mol
Exact Mass219.95
IUPAC Name3,3,4-trichloropent-1-ene-1,1,2-triol
SMILESCC(Cl)C(Cl)(Cl)C(O)=C(O)O
InChIInChI=1S/C5H7Cl3O3/c1-2(6)5(7,8)3(9)4(10)11/h2,9-11H,1H3
InChIKeyQPXSRJQOVIVFPR-UHFFFAOYSA-N
XLogP2.63
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.47
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trichloropent-1-ene-1,1,2-triol?
The IUPAC name of 3,3,4-trichloropent-1-ene-1,1,2-triol (CID 118276167) is 3,3,4-trichloropent-1-ene-1,1,2-triol.
What is the SMILES notation for 3,3,4-trichloropent-1-ene-1,1,2-triol?
The canonical SMILES for 3,3,4-trichloropent-1-ene-1,1,2-triol is CC(Cl)C(Cl)(Cl)C(O)=C(O)O.
What is the InChIKey of 3,3,4-trichloropent-1-ene-1,1,2-triol?
The InChIKey is QPXSRJQOVIVFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl3O3/c1-2(6)5(7,8)3(9)4(10)11/h2,9-11H,1H3.
What are the key properties of 3,3,4-trichloropent-1-ene-1,1,2-triol?
3,3,4-trichloropent-1-ene-1,1,2-triol has a molecular weight of 221.47 g/mol, XLogP of 2.63, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trichloropent-1-ene-1,1,2-triol is sourced from PubChem (CID 118276167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).