[(E)-1,1,1-trichlorohex-3-en-2-yl] acetate

C8H11Cl3O2 — CID 6365582

IUPAC[(E)-1,1,1-trichlorohex-3-en-2-yl] acetate
SMILESCC/C=C/C(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/b5-4+
InChIKeyJSDFDSAZEOIQQK-SNAWJCMRSA-N
MW245.53 g/mol
LogP3.25
Rot. Bonds3

About [(E)-1,1,1-trichlorohex-3-en-2-yl] acetate

[(E)-1,1,1-trichlorohex-3-en-2-yl] acetate (PubChem CID 6365582) has the molecular formula C8H11Cl3O2 and a molecular weight of 245.53 g/mol. Its IUPAC name is [(E)-1,1,1-trichlorohex-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-1,1,1-trichlorohex-3-en-2-yl] acetate
PubChem CID6365582
Molecular FormulaC8H11Cl3O2
Molecular Weight245.53 g/mol
Exact Mass243.98
IUPAC Name[(E)-1,1,1-trichlorohex-3-en-2-yl] acetate
SMILESCC/C=C/C(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/b5-4+
InChIKeyJSDFDSAZEOIQQK-SNAWJCMRSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1,1,1-trichlorohex-3-en-2-yl] acetate?
The IUPAC name of [(E)-1,1,1-trichlorohex-3-en-2-yl] acetate (CID 6365582) is [(E)-1,1,1-trichlorohex-3-en-2-yl] acetate.
What is the SMILES notation for [(E)-1,1,1-trichlorohex-3-en-2-yl] acetate?
The canonical SMILES for [(E)-1,1,1-trichlorohex-3-en-2-yl] acetate is CC/C=C/C(OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-1,1,1-trichlorohex-3-en-2-yl] acetate?
The InChIKey is JSDFDSAZEOIQQK-SNAWJCMRSA-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/b5-4+.
What are the key properties of [(E)-1,1,1-trichlorohex-3-en-2-yl] acetate?
[(E)-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 [(E)-1,1,1-trichlorohex-3-en-2-yl] acetate is sourced from PubChem (CID 6365582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).