1,1,1-trichlorohex-4-en-2-ol

C6H9Cl3O — CID 86046195

IUPAC1,1,1-trichlorohex-4-en-2-ol
SMILESCC=CCC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3O/c1-2-3-4-5(10)6(7,8)9/h2-3,5,10H,4H2,1H3
InChIKeyHZOUVRIWRPCIEQ-UHFFFAOYSA-N
MW203.50 g/mol
LogP2.68
Rot. Bonds2

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

1,1,1-trichlorohex-4-en-2-ol (PubChem CID 86046195) has the molecular formula C6H9Cl3O and a molecular weight of 203.50 g/mol. Its IUPAC name is 1,1,1-trichlorohex-4-en-2-ol.

Molecular Properties

Compound Name1,1,1-trichlorohex-4-en-2-ol
PubChem CID86046195
Molecular FormulaC6H9Cl3O
Molecular Weight203.50 g/mol
Exact Mass201.97
IUPAC Name1,1,1-trichlorohex-4-en-2-ol
SMILESCC=CCC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3O/c1-2-3-4-5(10)6(7,8)9/h2-3,5,10H,4H2,1H3
InChIKeyHZOUVRIWRPCIEQ-UHFFFAOYSA-N
XLogP2.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.50
LogP ≤ 52.68
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-trichlorohex-4-en-2-ol?
The IUPAC name of 1,1,1-trichlorohex-4-en-2-ol (CID 86046195) is 1,1,1-trichlorohex-4-en-2-ol.
What is the SMILES notation for 1,1,1-trichlorohex-4-en-2-ol?
The canonical SMILES for 1,1,1-trichlorohex-4-en-2-ol is CC=CCC(O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichlorohex-4-en-2-ol?
The InChIKey is HZOUVRIWRPCIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl3O/c1-2-3-4-5(10)6(7,8)9/h2-3,5,10H,4H2,1H3.
What are the key properties of 1,1,1-trichlorohex-4-en-2-ol?
1,1,1-trichlorohex-4-en-2-ol has a molecular weight of 203.50 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichlorohex-4-en-2-ol is sourced from PubChem (CID 86046195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).