1,1,1-trichloropent-4-en-2-ol

C5H7Cl3O — CID 11008710

IUPAC1,1,1-trichloropent-4-en-2-ol
SMILESC=CCC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3O/c1-2-3-4(9)5(6,7)8/h2,4,9H,1,3H2
InChIKeyQLDZQNAMMBMMCT-UHFFFAOYSA-N
MW189.47 g/mol
LogP2.29
Rot. Bonds2

About 1,1,1-trichloropent-4-en-2-ol

1,1,1-trichloropent-4-en-2-ol (PubChem CID 11008710) has the molecular formula C5H7Cl3O and a molecular weight of 189.47 g/mol. Its IUPAC name is 1,1,1-trichloropent-4-en-2-ol.

Molecular Properties

Compound Name1,1,1-trichloropent-4-en-2-ol
PubChem CID11008710
Molecular FormulaC5H7Cl3O
Molecular Weight189.47 g/mol
Exact Mass187.96
IUPAC Name1,1,1-trichloropent-4-en-2-ol
SMILESC=CCC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3O/c1-2-3-4(9)5(6,7)8/h2,4,9H,1,3H2
InChIKeyQLDZQNAMMBMMCT-UHFFFAOYSA-N
XLogP2.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloropent-4-en-2-ol?
The IUPAC name of 1,1,1-trichloropent-4-en-2-ol (CID 11008710) is 1,1,1-trichloropent-4-en-2-ol.
What is the SMILES notation for 1,1,1-trichloropent-4-en-2-ol?
The canonical SMILES for 1,1,1-trichloropent-4-en-2-ol is C=CCC(O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloropent-4-en-2-ol?
The InChIKey is QLDZQNAMMBMMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl3O/c1-2-3-4(9)5(6,7)8/h2,4,9H,1,3H2.
What are the key properties of 1,1,1-trichloropent-4-en-2-ol?
1,1,1-trichloropent-4-en-2-ol has a molecular weight of 189.47 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloropent-4-en-2-ol is sourced from PubChem (CID 11008710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).