[(Z)-4,6-dichlorohex-4-en-2-yl] acetate

C8H12Cl2O2 — CID 13099182

IUPAC[(Z)-4,6-dichlorohex-4-en-2-yl] acetate
SMILESCC(=O)OC(C)C/C(Cl)=C/CCl
InChIInChI=1S/C8H12Cl2O2/c1-6(12-7(2)11)5-8(10)3-4-9/h3,6H,4-5H2,1-2H3/b8-3-
InChIKeyOQLJWCPWLUQGGE-BAQGIRSFSA-N
MW211.09 g/mol
LogP2.69
Rot. Bonds4

About [(Z)-4,6-dichlorohex-4-en-2-yl] acetate

[(Z)-4,6-dichlorohex-4-en-2-yl] acetate (PubChem CID 13099182) has the molecular formula C8H12Cl2O2 and a molecular weight of 211.09 g/mol. Its IUPAC name is [(Z)-4,6-dichlorohex-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-4,6-dichlorohex-4-en-2-yl] acetate
PubChem CID13099182
Molecular FormulaC8H12Cl2O2
Molecular Weight211.09 g/mol
Exact Mass210.02
IUPAC Name[(Z)-4,6-dichlorohex-4-en-2-yl] acetate
SMILESCC(=O)OC(C)C/C(Cl)=C/CCl
InChIInChI=1S/C8H12Cl2O2/c1-6(12-7(2)11)5-8(10)3-4-9/h3,6H,4-5H2,1-2H3/b8-3-
InChIKeyOQLJWCPWLUQGGE-BAQGIRSFSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.09
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4,6-dichlorohex-4-en-2-yl] acetate?
The IUPAC name of [(Z)-4,6-dichlorohex-4-en-2-yl] acetate (CID 13099182) is [(Z)-4,6-dichlorohex-4-en-2-yl] acetate.
What is the SMILES notation for [(Z)-4,6-dichlorohex-4-en-2-yl] acetate?
The canonical SMILES for [(Z)-4,6-dichlorohex-4-en-2-yl] acetate is CC(=O)OC(C)C/C(Cl)=C/CCl.
What is the InChIKey of [(Z)-4,6-dichlorohex-4-en-2-yl] acetate?
The InChIKey is OQLJWCPWLUQGGE-BAQGIRSFSA-N. The full InChI is InChI=1S/C8H12Cl2O2/c1-6(12-7(2)11)5-8(10)3-4-9/h3,6H,4-5H2,1-2H3/b8-3-.
What are the key properties of [(Z)-4,6-dichlorohex-4-en-2-yl] acetate?
[(Z)-4,6-dichlorohex-4-en-2-yl] acetate has a molecular weight of 211.09 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4,6-dichlorohex-4-en-2-yl] acetate is sourced from PubChem (CID 13099182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).