1,1,1-trichlorohex-3-en-2-yl acetate

C8H11Cl3O2 — CID 3017388

IUPAC1,1,1-trichlorohex-3-en-2-yl acetate
SMILESCCC=CC(OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-3-4-5-7(8(9,10)11)13-6(2)12/h4-5,7H,3H2,1-2H3
InChIKeyJSDFDSAZEOIQQK-UHFFFAOYSA-N
MW245.53 g/mol
LogP3.25
Rot. Bonds3

About 1,1,1-trichlorohex-3-en-2-yl acetate

1,1,1-trichlorohex-3-en-2-yl acetate (PubChem CID 3017388) has the molecular formula C8H11Cl3O2 and a molecular weight of 245.53 g/mol. Its IUPAC name is 1,1,1-trichlorohex-3-en-2-yl acetate.

Molecular Properties

Compound Name1,1,1-trichlorohex-3-en-2-yl acetate
PubChem CID3017388
Molecular FormulaC8H11Cl3O2
Molecular Weight245.53 g/mol
Exact Mass243.98
IUPAC Name1,1,1-trichlorohex-3-en-2-yl acetate
SMILESCCC=CC(OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-3-4-5-7(8(9,10)11)13-6(2)12/h4-5,7H,3H2,1-2H3
InChIKeyJSDFDSAZEOIQQK-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.53
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1-trichlorohex-3-en-2-yl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichlorohex-3-en-2-yl acetate?
The IUPAC name of 1,1,1-trichlorohex-3-en-2-yl acetate (CID 3017388) is 1,1,1-trichlorohex-3-en-2-yl acetate.
What is the SMILES notation for 1,1,1-trichlorohex-3-en-2-yl acetate?
The canonical SMILES for 1,1,1-trichlorohex-3-en-2-yl acetate is CCC=CC(OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichlorohex-3-en-2-yl acetate?
The InChIKey is JSDFDSAZEOIQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3O2/c1-3-4-5-7(8(9,10)11)13-6(2)12/h4-5,7H,3H2,1-2H3.
What are the key properties of 1,1,1-trichlorohex-3-en-2-yl acetate?
1,1,1-trichlorohex-3-en-2-yl acetate has a molecular weight of 245.53 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichlorohex-3-en-2-yl acetate is sourced from PubChem (CID 3017388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).